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

• ChemBase ID: 153441
• Molecular Formular: C39H78NO8P
• Molecular Mass: 720.012281
• Monoisotopic Mass: 719.54650509
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O
• InChI: InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)
• InChIKey: SKWDCOTXHWCSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid
• Synonyms: DL-α-Phosphatidylethanolamine, dipalmitoyl, N,N-dimethyl; 1,2-Dipalmitoyl-rac-glycero-3-phospho(dimethylaminoethanol)

Database IDs

• CAS Number: 54285-59-5
• MDL Number: MFCD00042876
• PubChem SID: 24898406; 162247580
• PubChem CID: 73882

CALCULATED PROPERTIES

• Acid pKa: 1.8560612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 10.798146
• LogD (pH = 7.4): 10.790626
• Log P: 10.798002
• Molar Refractivity: 201.0732 cm^3
• Polarizability: 80.719246 Å^3
• Polar Surface Area: 111.6 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): C39H78NO8P