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

• ChemBase ID: 134079
• Molecular Formular: C40H82NO7P
• Molecular Mass: 720.055341
• Monoisotopic Mass: 719.5828906
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3
• InChIKey: WOTHHEHCEYHCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(hexadecanoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2-(hexadecanoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: DL-α-Phosphatidylcholine, β-hexadecanoyl-γ-O-hexadecyl; 1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine

Database IDs

• CAS Number: 84743-00-0
• MDL Number: MFCD00063524
• PubChem SID: 24898754; 162228356
• PubChem CID: 10169139

CALCULATED PROPERTIES

• Acid pKa: 1.8550607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.518096
• LogD (pH = 7.4): 10.518192
• Log P: 8.494592
• Molar Refractivity: 216.1105 cm^3
• Polarizability: 82.30844 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

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%