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

• ChemBase ID: 155554
• Molecular Formular: C32H64NO8P
• Molecular Mass: 621.826221
• Monoisotopic Mass: 621.43695464
• SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(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
• InChIKey: IJFVSSZAOYLHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(dodecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2,3-bis(dodecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: rac-1,2-Dilauroyl-glycero-3-phosphocholine; rac-DLPC; rac-Phosphatidylcholine, 1,2-dilauroyl; DL-α-Dilauroyl phosphatidylcholine; DL-β,γ-Dilauroyl-α-lecithin; PC(12:0/12:0)[rac]; 1,2-Didodecanoyl-rac-glycero-3-phosphocholine; 4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-3,5,9-trioxa-4-phosphaheneicosan-1-aminium 4-oxide, inner salt

Database IDs

• CAS Number: 18656-40-1
• EC Number: 242-482-7
• MDL Number: MFCD00043210
• Beilstein Number: 4168394
• PubChem SID: 24898216; 162249692
• PubChem CID: 65262

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C32H64NO8P