[2,3-bis(hexadecanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 155390
• Molecular Formular: C40H81NO8P
• Molecular Mass: 735.046801
• Monoisotopic Mass: 734.56998019
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N](C)(C)C)O
• InChI: InChI=1S/C40H81NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3,(H,44,45)
• InChIKey: RMBFBWDOAGQYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(hexadecanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2,3-bis(hexadecanoyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: DL-α-Phosphatidylcholine, dipalmitoyl; 1,2-Dipalmitoyl-rac-glycero-3-phosphocholine

Database IDs

• CAS Number: 2644-64-6
• EC Number: 220-153-9
• MDL Number: MFCD00066101
• PubChem SID: 162249528; 24898720
• PubChem CID: 6139

CALCULATED PROPERTIES

• Acid pKa: 1.8907733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.588868
• LogD (pH = 7.4): 4.5700455
• Log P: 6.8336
• Molar Refractivity: 216.9868 cm^3
• Polarizability: 82.49852 Å^3
• Polar Surface Area: 108.36 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%
• Empirical Formula (Hill Notation): C40H80NO8P