[2-(dodecanoyloxy)ethyl]trimethylazanium chloride

• ChemBase ID: 102153
• Molecular Formular: C17H36ClNO2
• Molecular Mass: 321.92624
• Monoisotopic Mass: 321.24345708
• SMILES: [Cl-].CCCCCCCCCCCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: BBJUKVPDIPYNBS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dodecanoyloxy)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(dodecanoyloxy)ethyl]trimethylazanium chloride
• Synonyms: N-[β-(Dodecanoyloxy)ethyl]trimethylammonium Chloride; O-Lauroylcholine Chloride; Choline Laurate Chloride; N,N,N-Trimethyl-2-[(1-oxododecyl)oxy]ethanaminium Chloride; LAUROYLCHOLINE CHLORIDE

Database IDs

• CAS Number: 25234-60-0
• EC Number: 246-745-7
• PubChem SID: 162088128
• PubChem CID: 91343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4805101
• LogD (pH = 7.4): 0.4805101
• Log P: 0.4805101
• Molar Refractivity: 97.3814 cm^3
• Polarizability: 34.27399 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 206-208°C

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02100371

Crystalline
Softens at approx. 58°C