2,3-bis(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 132980
• Molecular Formular: C40H84NO6P
• Molecular Mass: 706.071821
• Monoisotopic Mass: 705.60362604
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H84NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
• InChIKey: MWTIGLPPQBNUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: dihexadecyl lecithin
• Synonyms: 1,2-Di-O-hexadecyl-rac-glycero-3-phosphocholine; rac-Phosphatidylcholine, 1,2-dihexadecyl; DL-β,γ-Dihexadecyl-α-lecithin; 1,2-Dihexadecyl-rac-glycero-3-phosphocholine

Database IDs

• EC Number: 274-018-4
• MDL Number: MFCD00043213
• Beilstein Number: 4168071
• PubChem SID: 24898452; 162227257
• PubChem CID: 118294

CALCULATED PROPERTIES

• Acid pKa: 1.855256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.898891
• LogD (pH = 7.4): 10.898988
• Log P: 8.875387
• Molar Refractivity: 216.3559 cm^3
• Polarizability: 82.23716 Å^3
• Polar Surface Area: 77.05 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% (TLC)