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

• ChemBase ID: 131135
• Molecular Formular: C38H76NO8P
• Molecular Mass: 705.985701
• Monoisotopic Mass: 705.53085503
• SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
• InChIKey: LJARBVLDSOWRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2,3-bis(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, dipentadecanoyl; 1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 3355-27-9
• MDL Number: MFCD00063522
• PubChem SID: 24898836; 162225413
• PubChem CID: 9961747

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.248163
• LogD (pH = 7.4): 9.248259
• Log P: 7.224659
• Molar Refractivity: 206.6631 cm^3
• Polarizability: 78.708824 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 38
• 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%