(2-{[2,3-bis(docosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 131145
• Molecular Formular: C52H104NO8P
• Molecular Mass: 902.357821
• Monoisotopic Mass: 901.74995592
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3
• InChIKey: HRTBOPUWPUXROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(docosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: dibehenoylphosphatidylcholine
• Synonyms: L-α-Phosphatidylcholine, dibehenoyl; 1,2-Didocosanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 37070-48-7
• MDL Number: MFCD00063529
• PubChem SID: 24898311; 162225423
• PubChem CID: 154391

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 15.472124
• LogD (pH = 7.4): 15.47222
• Log P: 13.448621
• Molar Refractivity: 271.0771 cm^3
• Polarizability: 104.48239 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 52
• 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)