[2-(hexadecanoyloxy)ethyl]trimethylazanium chloride

• ChemBase ID: 102675
• Molecular Formular: C21H44ClNO2
• Molecular Mass: 378.03256
• Monoisotopic Mass: 377.30605733
• SMILES: [Cl-].CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
• InChIKey: SABHLWJWDCWCRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hexadecanoyloxy)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(hexadecanoyloxy)ethyl]trimethylazanium chloride
• Synonyms: PALMITOYL-CHOLINE CHLORIDE

Database IDs

• CAS Number: 2932-74-3
• PubChem SID: 162091227
• PubChem CID: 22155835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2587848
• LogD (pH = 7.4): 2.2587848
• Log P: 2.2587848
• Molar Refractivity: 115.7854 cm^3
• Polarizability: 41.652412 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-110°C

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• Hazard Class: 8
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154