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

• ChemBase ID: 132520
• 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-/m1/s1
• InChIKey: IJFVSSZAOYLHEE-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127641-86-5; 18194-25-7
• EC Number: 242-086-4
• MDL Number: MFCD00066561
• Beilstein Number: 3578160; 5676925
• PubChem SID: 162226797; 24864005; 24898177
• PubChem CID: 512874

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; ≥99.0% (TLC)
• Biological Source: synthetic
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C32H64NO8P