(2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 104268
• Molecular Formular: C24H50NO7P
• Molecular Mass: 495.630061
• Monoisotopic Mass: 495.33248958
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3
• InChIKey: ASWBNKHCZGQVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 1-Hexadecanoyl-rac-glycero-3-phosphocholine; rac-Lysophosphatidylcholine, 1-palmitoyl; DL-α-Palmitoyl lysophosphatidylcholine; DL-γ-Palmitoyl-α-lysolecithin; 1-Palmitoyl-rac-glycero-3-phosphocholine; PALMITOYLDL-α-LYSOPHOSPHATIDYLCHOLINE

Database IDs

• CAS Number: 17364-18-0
• EC Number: 241-396-7
• MDL Number: MFCD00066563
• Beilstein Number: 4162435
• PubChem SID: 162091512; 24896406
• PubChem CID: 86554

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2162461
• LogD (pH = 7.4): 3.2163422
• Log P: 1.1927425
• Molar Refractivity: 142.2737 cm^3
• Polarizability: 52.821243 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C24H50NO7P