{2-[(2-ethoxy-3-hexadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase ID: 131322
• Molecular Formular: C26H55N2O6P
• Molecular Mass: 522.698461
• Monoisotopic Mass: 522.37977412
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OCC
• InChI: InChI=1S/C26H55N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)27-23-25(32-7-2)24-34-35(30,31)33-22-21-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)
• InChIKey: USUMXADKOISKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112989-01-2
• MDL Number: MFCD00270002
• PubChem SID: 24278418; 162225600
• PubChem CID: 361655

CALCULATED PROPERTIES

• Acid pKa: 1.8610845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4870188
• LogD (pH = 7.4): 3.4871163
• Log P: 2.5656402
• Molar Refractivity: 153.7233 cm^3
• Polarizability: 56.995605 Å^3
• Polar Surface Area: 96.92 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Pharmacology Properties

• Gene Information: human ... PRKCA(5578), PRKCB(5579), PRKCD(5580), PRKCE(5581), PRKCG(5582), PRKCH(5583), PRKCI(5584)

Product Information

• Impurities: ≤0.5 mol/mol (NH4)2CO3

DETAILS

Sigma Aldrich - E3645

Biochem/physiol Actions
Protein kinase C inhibitor.