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

• ChemBase ID: 131107
• Molecular Formular: C30H60NO8P
• Molecular Mass: 593.773061
• Monoisotopic Mass: 593.40565452
• SMILES: CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C30H60NO8P/c1-6-8-10-12-14-16-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3
• InChIKey: XCCDCYFQYUARAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(undecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: diundecyloyl lecithin
• Synonyms: L-α-Phosphatidylcholine, diundecanoyl; 1,2-Diundecanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 27869-47-2
• MDL Number: MFCD00063520
• PubChem SID: 162225385; 24898991
• PubChem CID: 10100010

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6916137
• LogD (pH = 7.4): 5.6917095
• Log P: 3.6681097
• Molar Refractivity: 169.8551 cm^3
• Polarizability: 64.0073 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~99%