[2-(acetylsulfanyl)propyl]trimethylazanium iodide

• ChemBase ID: 102071
• Molecular Formular: C8H18INOS
• Molecular Mass: 303.20409
• Monoisotopic Mass: 303.0153832
• SMILES: [I-].CC(C[N+](C)(C)C)SC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)SC(=O)C.[I-]
• InChI: InChI=1S/C8H18NOS.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
• InChIKey: XFWLTEMLPVNWIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetylsulfanyl)propyl]trimethylazanium iodide
• IUPAC Traditional name: [2-(acetylsulfanyl)propyl]trimethylazanium iodide
• Synonyms: ACETYL-β-(METHYLTHIO) CHOLINE IODIDE

Database IDs

• CAS Number: 1866-17-7
• EC Number: 217-476-2
• PubChem SID: 162088041
• PubChem CID: 3014051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.335449
• LogD (pH = 7.4): -3.335449
• Log P: -3.335449
• Molar Refractivity: 62.2354 cm^3
• Polarizability: 20.103964 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100054

Crystalline