Acetylcholine iodide - ≥98% , CAS No.2260-50-6

CAS: 2260-50-6 Cat. No.: A111033 Molecular Weight: 273.11 Beilstein Registry Number: 3571339 EC Number: 218-862-3 PubChem CID: 75271

GRADE & PURITY ≥98%

Synonyms

ACh | [2-(acetyloxy)ethyl]trimethylazanium iodide | EINECS 218-862-3 | Acetylholine iodide | Choline acetate (ester), iodide | 1-[3-[2-(Methylsulfonyl)phenothiazin-10-yl]propyl]isonipecotamide | HMS3885B20 | HY-101086 | AS-57315 | NSC-63844 | Ethanaminium

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ACh | [2-(acetyloxy)ethyl]trimethylazanium iodide | EINECS 218-862-3 | Acetylholine iodide | Choline acetate (ester), iodide | 1-[3-[2-(Methylsulfonyl)phenothiazin-10-yl]propyl]isonipecotamide | HMS3885B20 | HY-101086 | AS-57315 | NSC-63844 | Ethanaminium

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

• Canonical Smiles: CC(=O)OCC[N+](C)(C)C.[I-]
• IUPAC Name: 2-acetyloxyethyl(trimethyl)azanium;iodide
• InChIKey: SMBBQHHYSLHDHF-UHFFFAOYSA-M
• INCHI: 1S/C7H16NO2.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CC(=O)OCC[N+](C)(C)C.[I-]
• WGK Germany: 3
• RTECS: KH3300000
• PubChem CID: 75271
• Molecular Weight: 273.11
• Beilstein: 3571339
• Reaxy-Rn: 3571339

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Tetraalkylammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organooxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• 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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive & Hygroscopic
• Melt Point(°C): 162°C
• Molecular Weight: 273.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 273.023 Da
• Monoisotopic Mass: 273.023 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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. Wenli Shi, Wenxin Han, Yijing Liao, Jiaqi Wen, Guowen Zhang.  (2023)  Inhibition mechanism of fisetin on acetylcholinesterase and its synergistic effect with galantamine.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:37769468] [10.1016/j.saa.2023.123452]

2. Wenli Shi, Guowen Zhang, Yijing Liao, Xiaoyun Fei, Deming Gong, Xing Hu.  (2023)  Anti-acetylcholinesterase mechanism of kaempferol and its synergistic effect with galanthamine hydrobromide.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2023.103174]

3. Peng Wenping, Wang Nan, Wang Shunmin, Wang Junzhen, Bian Zixiu.  (2022)  Effects of microwave and exogenous l-phenylalanine treatment on phenolic constituents, antioxidant capacity and enzyme inhibitory activity of Tartary buckwheat sprouts.  FOOD SCIENCE AND BIOTECHNOLOGY,  32  (1): (11-19).  [PMID:36606090] [10.1007/s10068-022-01172-2]

4. Lisiqi Xie, Xiao Huang, Bin Su.  (2017)  Portable Sensor for the Detection of Choline and Its Derivatives Based on Silica Isoporous Membrane and Gellified Nanointerfaces.  ACS Sensors,      [PMID:28723110] [10.1021/acssensors.7b00166]

5. Sihua Qian, Hengwei Lin.  (2015)  Colorimetric Sensor Array for Detection and Identification of Organophosphorus and Carbamate Pesticides.  ANALYTICAL CHEMISTRY,      [PMID:25913282] [10.1021/acs.analchem.5b00738]