(2-hydroxy-3-oxohexyl)trimethylazanium

• ChemBase ID: 126300
• Molecular Formular: C9H20NO2+
• Molecular Mass: 174.2606
• Monoisotopic Mass: 174.14940389
• SMILES: C[N+](C)(C)CC(O)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(C[N+](C)(C)C)O
• InChI: InChI=1S/C9H20NO2/c1-5-6-8(11)9(12)7-10(2,3)4/h9,12H,5-7H2,1-4H3/q+1
• InChIKey: MIJKNCXGUHHZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-oxohexyl)trimethylazanium
• IUPAC Traditional name: butyrylcholine
• Synonyms: Butyrylcholine.; Butyrylcholine

Database IDs

• CAS Number: 3922-86-9
• PubChem SID: 162220639
• PubChem CID: 19377292
• Chemspider ID: 13856024
• Wikipedia Title: Butyrylcholine

CALCULATED PROPERTIES

• Acid pKa: 11.688312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.497594
• LogD (pH = 7.4): -3.4971752
• Log P: -3.4975996
• Molar Refractivity: 60.8029 cm^3
• Polarizability: 19.464705 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true