decyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 154279
• Molecular Formular: C15H34NO4P
• Molecular Mass: 323.408521
• Monoisotopic Mass: 323.2225452
• SMILES: CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C15H34NO4P/c1-5-6-7-8-9-10-11-12-14-19-21(17,18)20-15-13-16(2,3)4/h5-15H2,1-4H3
• InChIKey: VVVDGSCGBGBGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: decyl 2-(trimethylammonio)ethyl phosphate
• Synonyms: Phosphocholine decyl ester; O-(Decylphosphoryl)choline solution

Database IDs

• CAS Number: 70504-28-8
• MDL Number: MFCD07784458
• PubChem SID: 162248418
• PubChem CID: 194345

CALCULATED PROPERTIES

• Acid pKa: 1.8803148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6069344
• LogD (pH = 7.4): 1.6070365
• Log P: -0.41656348
• Molar Refractivity: 97.9071 cm^3
• Polarizability: 34.83493 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM in H2O
• Description: zwitterionic
• Linear Formula: CH3(CH2)9OP(O-)(O)OCH2CH2N+(CH3)3