[2-(dodecanoyloxy)ethyl]trimethylazanium bromide

• ChemBase ID: 110548
• Molecular Formular: C17H36BrNO2
• Molecular Mass: 366.37724
• Monoisotopic Mass: 365.1929414
• SMILES: [Br-].CCCCCCCCCCCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C17H36NO2.BrH/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: NPOCLPODHFCIJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dodecanoyloxy)ethyl]trimethylazanium bromide
• IUPAC Traditional name: [2-(dodecanoyloxy)ethyl]trimethylazanium bromide
• Synonyms: LAUROYLCHOLINE CHLORIDE

Database IDs

• CAS Number: 25234-60-0
• PubChem SID: 162095887
• PubChem CID: 24884401

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

DETAILS

MP Biomedicals - 05215503

MP Biomedicals Rare Chemical collection