{2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase ID: 132594
• Molecular Formular: C25H53N2O6P
• Molecular Mass: 508.671881
• Monoisotopic Mass: 508.36412406
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
• InChI: InChI=1S/C25H53N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-22-24(31-5)23-33-34(29,30)32-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)
• InChIKey: GLZQVYDFXUECNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC Traditional name: {2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium
• Synonyms: rac-2-Methoxy-3-hexadecanamido-1-propylphosphocholine

Database IDs

• CAS Number: 163751-35-7
• MDL Number: MFCD00270003
• PubChem SID: 24897186; 162226871
• PubChem CID: 361653

CALCULATED PROPERTIES

• Acid pKa: 1.8610868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1302109
• LogD (pH = 7.4): 3.1303084
• Log P: 2.2088294
• Molar Refractivity: 148.9747 cm^3
• Polarizability: 55.159016 Å^3
• Polar Surface Area: 96.92 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%
• Impurities: ≤0.5 mol/mol (NH4)2CO3

DETAILS

Sigma Aldrich - M7795

Biochem/physiol Actions
Protein kinase C inhibitor.