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

• ChemBase ID: 2493
• Molecular Formular: C32H64NO8P
• Molecular Mass: 621.826221
• Monoisotopic Mass: 621.43695464
• SMILES: CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m0/s1
• InChIKey: IJFVSSZAOYLHEE-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(S)-((2S)-2,3-bis(dodecanoyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(S)-((2S)-2,3-bis(dodecanoyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium
• Synonyms: Diundecyl Phosphatidyl Choline

Database IDs

• PubChem SID: 46508958; 160965943
• PubChem CID: 87507; 87506

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.580751
• LogD (pH = 7.4): 6.5808473
• Log P: 4.557247
• Molar Refractivity: 179.0571 cm^3
• Polarizability: 67.68005 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.4
• LOG S: -6.85
• Solubility (Water): 9.31e-05 g/l

DETAILS

DrugBank - DB02777

Drug information: experimental