(2H25)dodecyl 2-[tris(2H3)methylazaniumyl](2H4)ethyl phosphate

• ChemBase ID: 145244
• Molecular Formular: C17H38NO4P
• Molecular Mass: 351.461681
• Monoisotopic Mass: 351.25384533
• SMILES: CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3
• InChIKey: QBHFVMDLPTZDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂₅)dodecyl 2-[tris(^2H₃)methylazaniumyl](^2H₄)ethyl phosphate
• IUPAC Traditional name: (^2H₂₅)dodecyl 2-[tris(^2H₃)methylammonio](^2H₄)ethyl phosphate
• Synonyms: Dodecylphosphocholine-d38; Dodecylphosphorylcholine-d38; 十二烷基磷酸胆碱-d38; 十二烷基磷酰胆碱-d38

Database IDs

• CAS Number: 130890-78-7
• MDL Number: MFCD01321393
• PubChem SID: 24872104; 162239452
• PubChem CID: 16213295

CALCULATED PROPERTIES

• Acid pKa: 1.8803148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4960718
• LogD (pH = 7.4): 2.4961739
• Log P: 0.47257388
• Molar Refractivity: 107.1091 cm^3
• Polarizability: 38.507683 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249 °C(lit.)
• Mass Shift: M+38

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 389.93 by atom % calculation
• Linear Formula: [CD3(CD2)11O](O-)P(=O)OCD2CD2N+(CD3)3

DETAILS

Sigma Aldrich - 485616

Packaging
500 mg in glass bottle