dihydrate (2R)-2,3-bis(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 156810
• Molecular Formular: C40H88NO8P
• Molecular Mass: 742.102381
• Monoisotopic Mass: 741.62475541
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC.O.O
• Canonical SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])OCCCCCCCCCCCCCCCC.O.O
• InChI: InChI=1S/C40H84NO6P.2H2O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;;/h40H,6-39H2,1-5H3;2*1H2/t40-;;/m1../s1
• InChIKey: QKMBRFNLUNBYNN-AGYFHCNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate (2R)-2,3-bis(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: dihydrate DCPC
• Synonyms: 3-sn-Phosphatidylcholine, 1,2-dihexadecyl; L-β,γ-Dihexadecyl-α-lecithin; 1,2-Dihexadecyl-sn-glycero-3-phosphocholine dihydrate

Database IDs

• EC Number: 252-968-0
• MDL Number: MFCD00150935
• Beilstein Number: 6622821
• PubChem SID: 162250947; 24863129
• PubChem CID: 16212379

CALCULATED PROPERTIES

• Acid pKa: 1.855256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.898891
• LogD (pH = 7.4): 10.898988
• Log P: 8.875387
• Molar Refractivity: 216.3559 cm^3
• Polarizability: 82.23716 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 40
• 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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C40H84NO6P · 2H2O