(2-{[2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 132816
• Molecular Formular: C42H82NO8P
• Molecular Mass: 760.076141
• Monoisotopic Mass: 759.57780522
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-
• InChIKey: RRVPPYNAZJRZFR-MRCUWXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: 1-oleoyl-2-palmitoyl lecithin
• Synonyms: 1-(cis-9-Octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; L-α-Phosphatidylcholine, β-palmitoyl-γ-oleoyl; 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 59491-62-2
• MDL Number: MFCD00063534
• PubChem SID: 24898505; 162227093
• PubChem CID: 6449792

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.6645155
• LogD (pH = 7.4): 10.664612
• Log P: 8.641012
• Molar Refractivity: 226.1837 cm^3
• Polarizability: 85.82576 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 41
• 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: ≥98% (GC); ≥99% (TLC)