trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide

• ChemBase ID: 102707
• Molecular Formular: C9H20INOS
• Molecular Mass: 317.23067
• Monoisotopic Mass: 317.03103327
• SMILES: [I-].CCC(=O)SC(C)C[N+](C)(C)C
• Canonical SMILES: CCC(=O)SC(C[N+](C)(C)C)C.[I-]
• InChI: InChI=1S/C9H20NOS.HI/c1-6-9(11)12-8(2)7-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
• InChIKey: FWPAABYLOCCOBS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide
• IUPAC Traditional name: trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide
• Synonyms: PROPIONYL-β-METHYL-THIOCHOLINE IODIDE

Database IDs

• CAS Number: 56594-86-6
• PubChem SID: 162089970
• PubChem CID: 44134908

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.634913
• Log P: -2.634913
• Molar Refractivity: 66.8623 cm^3
• Polarizability: 21.946627 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.634913

DETAILS

MP Biomedicals - 02102743

Crystalline