Propionylthiocholine iodide - ≥98% , CAS No.1866-73-5

CAS: 1866-73-5 Cat. No.: P348764 Molecular Weight: 303.2 EC Number: 217-482-5 PubChem CID: 74632

GRADE & PURITY ≥98%

Synonyms

(2-Mercaptoethyl)trimethylammonium iodide propionate | Ethanaminium, N,N,N-trimethyl-2-((1-oxopropyl)thio)-, iodide | FT-0745898 | NSC97015 | NSC-97015 | trimethyl(2-propanoylsulfanylethyl)azanium;iodide | Trimethyl(2-propionylthioethyl)ammonium chloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2-Mercaptoethyl)trimethylammonium iodide propionate | Ethanaminium, N, N, N-trimethyl-2-((1-oxopropyl)thio)-, iodide | FT-0745898 | NSC97015 | NSC-97015 | trimethyl(2-propanoylsulfanylethyl)azanium;iodide | Trimethyl(2-propionylthioethyl)ammonium chloride

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528774184
• Canonical Smiles: CCC(=O)SCC[N+](C)(C)C.[I-]
• IUPAC Name: trimethyl(2-propanoylsulfanylethyl)azanium;iodide
• InChIKey: BJQIXLJDWWVGAE-UHFFFAOYSA-M
• INCHI: 1S/C8H18NOS.HI/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCC(=O)SCC[N+](C)(C)C.[I-]
• WGK Germany: 3
• PubChem CID: 74632
• Molecular Weight: 303.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Sulfenyl compound - Amine - Organic iodide salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Water: 50 mg/ml
• Sensitivity: Hygroscopic
• Melt Point(°C): 200-202° C (lit.)
• Molecular Weight: 303.210 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 303.015 Da
• Monoisotopic Mass: 303.015 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Junfang Zhu, Bo Li.  (2023)  Synthesis and characterization of a surface imprinting silica gel polymer for the resolution of tetrahydropalmatine enantiomers.  Separation Science Plus,  7  (1): (2300136).  [PMID:] [10.1002/sscp.202300136]

2. Liu Jun-bo, Chang Hanqi, Zhao Wensi, Liang Dadong, Tang Shanshan, Jin Ruifa.  (2021)  Theoretical design and preparation of molecularly imprinted polymers of formaldehyde and acrylamide.  JOURNAL OF POLYMER RESEARCH,  28  (11): (1-10).  [PMID:] [10.1007/s10965-021-02724-6]

3. Qinglong Luo, Yinqiu Wang, Liang Li, Xueli Huang, Zhongfu Cheng, Xueying Wang, Long He.  (2021)  Hydrothermal synthesis of hydroxyl terminated polymer boron adsorbents.  JOURNAL OF SOLID STATE CHEMISTRY,      [PMID:] [10.1016/j.jssc.2021.121977]

4. Junbo Liu, Wensi Zhao, Guangyu Wang, Shanshan Tang, Ruifa Jin.  (2020)  Simulation of a phenobarbital molecularly imprinted polymerization self-assembly system and its adsorption property.  Analytical Methods,  12  (6): (813-821).  [PMID:] [10.1039/C9AY02539A]

5. Liu Junbo, Zhao Wensi, Tang Shanshan, Jin Ruifa.  (2019)  Theoretical Design and Adsorption Properties of Molecularly Imprinted Polymers Obtained from Chloramphenicol and Acrylamide.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,  36  (5): (915-920).  [PMID:] [10.1007/s40242-019-9267-2]

6. Jun-Bo Liu, Guang-Yu Wang, Shan-Shan Tang, Qian Gao, Da-Dong Liang, Rui-Fa Jin.  (2018)  Theoretical and experimental research on self-assembly system of molecularly imprinted polymers formed via chloramphenicol and methacrylic acid.  JOURNAL OF SEPARATION SCIENCE,  42  (3): (769-777).  [PMID:30488565] [10.1002/jssc.201800997]

7. Chunxia Lu, Zonggui Tang, Changbin Liu, Xiaomei Ma.  (2018)  Surface molecularly imprinted polymers prepared by two-step precipitation polymerization for the selective extraction of oleanolic acid from grape pomace extract.  JOURNAL OF SEPARATION SCIENCE,  41  (17): (3496-3502).  [PMID:30027558] [10.1002/jssc.201800474]

8. Yunyun Wang, Jixiang Wang, Rujia Cheng, Lin Sun, Xiaohui Dai, Yongsheng Yan.  (2018)  Synthesis of molecularly imprinted dye-silica nanocomposites with high selectivity and sensitivity: Fluorescent imprinted sensor for rapid and efficient detection of τ-fluvalinate in vodka.  JOURNAL OF SEPARATION SCIENCE,  41  (8): (1880-1887).  [PMID:29389060] [10.1002/jssc.201701142]

9. Ziyang Lu, Zehui Yu, Jinbo Dong, Minshan Song, Yang Liu, Xinlin Liu, Di Fan, Zhongfei Ma, Yongsheng Yan, Pengwei Huo.  (2017)  Construction of stable core–shell imprinted Ag-(poly-o-phenylenediamine)/CoFe2O4 photocatalyst endowed with the specific recognition capability for selective photodegradation of ciprofloxacin.  RSC Advances,  7  (77): (48894-48903).  [PMID:] [10.1039/C7RA09835A]

10. Wang Jixiang, Wang Yunyun, Qiu Hao, Sun Lin, Dai Xiaohui, Pan Jianming, Yan Yongsheng.  (2017)  A Novel Sensitive Luminescence Probe Microspheres for Rapid and Efficient Detection of τ-Fluvalinate in Taihu Lake.  Scientific Reports,  7  (1): (1-11).  [PMID:28485402] [10.1038/srep46635]

11. Xiuying Liu, Lijie Zhu, Xue Gao, Yuxin Wang, Haixia Lu, Yiwei Tang, Jianrong Li.  (2016)  Magnetic molecularly imprinted polymers for spectrophotometric quantification of curcumin in food.  FOOD CHEMISTRY,      [PMID:26920299] [10.1016/j.foodchem.2016.02.015]

12. Li Lu, Lin Zheng-zhong, Chen Xiao-mei, Zhang Hong-yuan, Lin Yi-dong, Lai Zhu-zhi, Huang Zhi-yong.  (2015)  Molecularly imprinted polymers for extraction of malachite green from fish samples prior to its determination by HPLC.  MICROCHIMICA ACTA,  182  (9): (1791-1796).  [PMID:] [10.1007/s00604-015-1513-9]

13. Ziyang Lu, Yingying Luo, Ming He, Pengwei Huo, Tingting Chen, Weidong Shi, Yongsheng Yan, Jianming Pan, Zhongfei Ma, Siyu Yang.  (2013)  Preparation and performance of a novel magnetic conductive imprinted photocatalyst for selective photodegradation of antibiotic solution.  RSC Advances,  3  (40): (18373-18382).  [PMID:] [10.1039/C3RA42738B]

14. Wanxin Zhang, Yujie Chen, Zhe Song, Zhonghui Zhang, Bo Wu, Bin Di, Mengxiang Su.  (2025)  Preparation of two functionalized magnetic carboxylated multiwalled carbon nanotubes for the extraction of eleven synthetic cannabinoids in wastewater followed by UPLC-MS/MS.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.115476]