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

• ChemBase ID: 132698
• Molecular Formular: C44H88NO8P
• Molecular Mass: 790.145181
• Monoisotopic Mass: 789.62475541
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3
• InChIKey: NRJAVPSFFCBXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: 1,2-distearoyllecithin
• Synonyms: 1,2-Distearoyl-rac-glycero-3-phosphocholine; DL-α-Phosphatidylcholine, distearoyl

Database IDs

• CAS Number: 816-93-3
• MDL Number: MFCD00067532
• PubChem SID: 162226975; 24898915
• PubChem CID: 65146

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.915575
• LogD (pH = 7.4): 11.915671
• Log P: 9.892071
• Molar Refractivity: 234.2691 cm^3
• Polarizability: 89.74931 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 44
• 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%