[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine

• ChemBase ID: 133279
• Molecular Formular: C38H78NO10P
• Molecular Mass: 740.000381
• Monoisotopic Mass: 739.53633433
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC.N
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC(CO)O)O.N
• InChI: InChI=1S/C38H75O10P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);1H3
• InChIKey: KSVUSCAQEBSOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine
• IUPAC Traditional name: C16:0 phosphatidylglycerol amine
• Synonyms: L-α-Phosphatidyl-DL-glycerol, dipalmitoyl; 1,2-Dihexadecanoyl-rac-glycero-3-phospho-rac-(1-glycerol) ammonium salt; DL-α-Phosphatidyl-DL-glycerol, dipalmitoyl ammonium salt

Database IDs

• CAS Number: 73548-70-6
• MDL Number: MFCD00151082
• PubChem SID: 162227556; 24898685
• PubChem CID: 16219871

CALCULATED PROPERTIES

• Acid pKa: 1.8907738
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 8.5852375
• LogD (pH = 7.4): 8.560971
• Log P: 10.937052
• Molar Refractivity: 195.3089 cm^3
• Polarizability: 78.623604 Å^3
• Polar Surface Area: 148.82 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% (GC)