[2-(acetylsulfanyl)ethyl]trimethylazanium chloride

• ChemBase ID: 102062
• Molecular Formular: C7H16ClNOS
• Molecular Mass: 197.72604
• Monoisotopic Mass: 197.06411282
• SMILES: [Cl-].CC(=O)SCC[N+](C)(C)C
• Canonical SMILES: CC(=O)SCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C7H16NOS.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: GZYVLKKMMDFCKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetylsulfanyl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(acetylsulfanyl)ethyl]trimethylazanium chloride
• Synonyms: ACETYLTHIOCHOLINE CHLORIDE; Acetylthiocholine chloride

Database IDs

• CAS Number: 6050-81-3
• EC Number: 227-953-7
• MDL Number: MFCD00038727
• PubChem SID: 162088585; 24278219
• PubChem CID: 22411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.7261996
• LogD (pH = 7.4): -3.7261996
• Log P: -3.7261996
• Molar Refractivity: 57.8444 cm^3
• Polarizability: 18.261805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... ACHE(43)

Product Information

• Purity: ≥99% (TLC)

DETAILS

MP Biomedicals - 02100028

Crystalline

Sigma Aldrich - A5626

Biochem/physiol Actions
Acetylcholinesterase substrate and nicotinic acetylcholine receptor agonist.