tetradecyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 153245
• Molecular Formular: C19H42NO4P
• Molecular Mass: 379.514841
• Monoisotopic Mass: 379.28514546
• SMILES: CCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C19H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3
• InChIKey: BETUMLXGYDBOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: tetradecyl 2-(trimethylammonio)ethyl phosphate
• Synonyms: Detergent Screening Solution 39/Fluka kit no 66317; O-(Tetradecylphosphoryl)choline solution; Phosphocholine tetradecyl ester; O-(Tetradecylphosphoryl)choline 1.5 mM solution

Database IDs

• CAS Number: 77733-28-9
• EC Number: 231-791-2
• MDL Number: MFCD00171705
• PubChem SID: 162247384
• PubChem CID: 166493

CALCULATED PROPERTIES

• Acid pKa: 1.8803148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.385209
• LogD (pH = 7.4): 3.3853111
• Log P: 1.3617111
• Molar Refractivity: 116.3111 cm^3
• Polarizability: 42.18369 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1.5 mM in H2O
• Linear Formula: CH3(CH2)13OP(O-)(O)OCH2CH2N+(CH3)3