(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 132000
• Molecular Formular: C24H52NO6P
• Molecular Mass: 481.646541
• Monoisotopic Mass: 481.35322502
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3
• InChIKey: VLBPIWYTPAXCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: rac-Lyso-platelet activating factor; DL-α-Lysophosphatidylcholine, γ-O-hexadecyl; 1-O-Palmityl-rac-glycero-3-phosphocholine

Database IDs

• CAS Number: 17364-21-5
• MDL Number: MFCD00133273
• PubChem SID: 24896479; 162226277
• PubChem CID: 3983

CALCULATED PROPERTIES

• Molar Refractivity: 142.5191 cm^3
• Polarizability: 52.71916 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true
• Acid pKa: 1.8553442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5970418
• LogD (pH = 7.4): 3.597138
• Log P: 1.5735381

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

Product Information

• Purity: ~99%