[2-(acetylsulfanyl)ethyl]trimethylazanium perchlorate

• ChemBase ID: 109268
• Molecular Formular: C7H16ClNO5S
• Molecular Mass: 261.72364
• Monoisotopic Mass: 261.0437713
• SMILES: [O-][Cl](=O)(=O)=O.CC(=O)SCC[N+](C)(C)C
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC(=O)SCC[N+](C)(C)C
• InChI: InChI=1S/C7H16NOS.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KFCIPKVYABKZOB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetylsulfanyl)ethyl]trimethylazanium perchlorate
• IUPAC Traditional name: [2-(acetylsulfanyl)ethyl]trimethylazanium perchlorate ion; [2-(acetylsulfanyl)ethyl]trimethylazanium perchlorate
• Synonyms: ACETYLTHIOCHOLINE PERCHLORATE; Acetylthiocholine perchlorate

Database IDs

• CAS Number: 84255-37-8
• EC Number: 282-585-4
• MDL Number: MFCD00050217
• PubChem SID: 162096143
• PubChem CID: 23171427

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

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:21-25-36/37/38
• Safety Statements: 26-36; S:20-26-45-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05210395

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A7407

Substrates
Cholinesterase substrate