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

• ChemBase ID: 102074
• Molecular Formular: C36H72NO8P
• Molecular Mass: 677.932541
• Monoisotopic Mass: 677.4995549
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
• InChIKey: CITHEXJVPOWHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: Cho
• Synonyms: 1,2-Ditetradecanoyl-rac-glycerol-3-phosphocholine; rac-Phosphatidylcholine, 1,2-dimyristoyl; DL-α-Dimyristoyl-phosphatidylcholine; DL-β,γ-Dimyristoyl-α-lecithin; 1,2-Dimyristoyl-rac-glycero-3-phosphocholine; 1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-dimyristoyl; 1,2-Dimyristoyl-sn-glycero-3-phosphocholine; β-γ-DIMYRISTOYL-L-α-LECITHIN

Database IDs

• CAS Number: 18194-24-6; 18656-38-7
• EC Number: 242-085-9; 242-481-1
• MDL Number: MFCD00066562
• Beilstein Number: 1917934
• PubChem SID: 24898894; 162089268
• PubChem CID: 26197

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.359026
• LogD (pH = 7.4): 8.359121
• Log P: 6.3355217
• Molar Refractivity: 197.4611 cm^3
• Polarizability: 75.031044 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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%; ≥99%; ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C36H72NO8P

DETAILS

MP Biomedicals - 02100059

Synthetic
Purity: ~99%