3-(hexadecyloxy)-2-methoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 132722
• Molecular Formular: C25H54NO6P
• Molecular Mass: 495.673121
• Monoisotopic Mass: 495.36887508
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
• InChI: InChI=1S/C25H54NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(29-5)24-32-33(27,28)31-22-20-26(2,3)4/h25H,6-24H2,1-5H3
• InChIKey: RZNRKXGAJMGLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecyloxy)-2-methoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: ET 16ome
• Synonyms: DL-α-Phosphatidylcholine, β-O-methyl-γ-O-hexadecyl; 1-O-Palmityl-2-O-methyl-rac-glycero-3-phosphocholine

Database IDs

• CAS Number: 85405-05-6
• MDL Number: MFCD00063523
• PubChem SID: 24898729; 162226999
• PubChem CID: 1377

CALCULATED PROPERTIES

• Acid pKa: 1.8552582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.240168
• LogD (pH = 7.4): 4.2402644
• Log P: 2.2166646
• Molar Refractivity: 147.2703 cm^3
• Polarizability: 54.627937 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P6034

Other Notes
A biologically active analog of platelet activating factor (L-α-phosphatidylcholine, β-acetyl-γ-O-alkyl).