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

• ChemBase ID: 133220
• Molecular Formular: C48H96NO8P
• Molecular Mass: 846.251501
• Monoisotopic Mass: 845.68735567
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
• InChIKey: YKIOPDIXYAUOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61596-53-0
• MDL Number: MFCD00067533
• PubChem SID: 162227497; 24898929
• PubChem CID: 10169785

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 13.69385
• LogD (pH = 7.4): 13.693946
• Log P: 11.670345
• Molar Refractivity: 252.6731 cm^3
• Polarizability: 97.11438 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 48
• 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)