CHAPS - ≥99% , CAS No.75621-03-3

CAS: 75621-03-3 Cat. No.: C573615 Molecular Weight: 614.88 EC Number: 616-246-2

GRADE & PURITY ≥99%

Synonyms

1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt | A865651 | QBP25342AG | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulphonate | 3-((3-Cholamidoprop

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-Propanaminium, N, N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha, 5beta, 7alpha, 12alpha)-3, 7, 12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt | A865651 | QBP25342AG | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulphonate | 3-((3-Cholamidoprop

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• IUPAC Name: 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate
• InChIKey: UMCMPZBLKLEWAF-BCTGSCMUSA-N
• INCHI: 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
• WGK Germany: 3
• Molecular Weight: 614.88
• Reaxy-Rn: 32174087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32174087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Trihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Trihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Tetraalkylammonium salts Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols Cyclic alcohols and derivatives Propargyl-type 1,3-dipolar organic compounds Polyols Carboximidic acids Hydrocarbon derivatives Amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Trihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - 7-hydroxysteroid - Cyclic alcohol - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tetraalkylammonium salt - Alkanesulfonic acid - Secondary alcohol - Carboximidic acid derivative - Carboximidic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Polyol - Organic salt - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Amine - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
• External Descriptors: 1,1-diunsubstituted alkanesulfonate

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water
• Sensitivity: Sensitive to humidity
• Melt Point(°C): 156-158℃
• Molecular Weight: 614.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 614.396 Da
• Monoisotopic Mass: 614.396 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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: 1

References

1. Xu Daokun, Huang Haolun, Liu Zhen, Wang Yumei, Liu Qinan, Jiang Xing, Yang Jun, Ling Rui.  (2023)  Comprehensive characterization and detection of nut allergens in bakery foods using Q–TOF mass spectrometry and bioinformatics.  Food Quality and Safety,      [PMID:] [10.1093/fqsafe/fyad061]

2. Jie Zhao, Shuaiqian Wang, Diandian Jiang, Yan Lu, Yu Chen, Yong Tang, Jie Tang, Zhenju Jiang, Hongbin Lin, Wei Dong.  (2023)  Unravelling the interaction between α-SOH and myofibrillar protein based on spectroscopy and molecular dynamics simulation.  Food Chemistry-X,      [PMID:38144868] [10.1016/j.fochx.2023.100986]

3. Zhe Chen, Yunxia Wang.  (2023)  A label- and enzyme-free fluorescence assay based on thioflavin T–induced G-quadruplexes for the detection of telomerase activity.  JOURNAL OF CHEMICAL RESEARCH,      [PMID:] [10.1177/17475198221139085]

4. Pengfei Dong, Longyi Zhu, Jing Huang, Jujie Ren, Jianping Lei.  (2019)  Electrocatalysis of cerium metal-organic frameworks for ratiometric electrochemical detection of telomerase activity.  BIOSENSORS & BIOELECTRONICS,      [PMID:31108380] [10.1016/j.bios.2019.05.018]

5. Min Zhang, Chong-sheng Peng, Xiao-bo Li.  (2017)  Human intestine and liver microsomal metabolic differences between C19-diester and monoester diterpenoid alkaloids from the roots of Aconitum carmichaelii Debx..  TOXICOLOGY IN VITRO,      [PMID:28919359] [10.1016/j.tiv.2017.09.011]

6. Feifei Gong, Huaxin Yang, Wen Sun, Junzi Cao, Wanhui Liu.  (2015)  Development and validation of a micellar electrokinetic capillary chromatography method for the determination of goserelin and related substances.  ELECTROPHORESIS,  37  (4): (623-629).  [PMID:26635325] [10.1002/elps.201500328]

7. Li Guanglei, Chen Yao, Liu Fei, Bi Wenhua, Wang Chenxin, Lu Danfeng, Wen Dan.  (2023)  Portable visual and electrochemical detection of hydrogen peroxide release from living cells based on dual-functional Pt-Ni hydrogels.  Microsystems & Nanoengineering,  9  (1): (1-10).  [PMID:38033990] [10.1038/s41378-023-00623-y]

8. Fu Zeng, Lian Huang, Ding Han, Renjie Liu, Kongjia Zhang, Yuwen Su, Tong Su, Yarong Lin, Jianbo Xiu.  (2025)  An Improved SHANEL Procedure for Clearing and Staining Brain Tissue from Multiple Species.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  26  (8): (3569).  [PMID:40332069] [10.3390/ijms26083569]