(1-ethoxy-1-oxohexadecan-2-yl)trimethylazanium bromide

• ChemBase ID: 126404
• Molecular Formular: C21H44BrNO2
• Molecular Mass: 422.48356
• Monoisotopic Mass: 421.25554165
• SMILES: [Br-].O=C(OCC)C(CCCCCCCCCCCCCC)[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCC([N+](C)(C)C)C(=O)OCC.[Br-]
• InChI: InChI=1S/C21H44NO2.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
• InChIKey: FXQJFHYFOGHZTB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethoxy-1-oxohexadecan-2-yl)trimethylazanium bromide
• IUPAC Traditional name: (1-ethoxy-1-oxohexadecan-2-yl)trimethylazanium bromide
• Synonyms: Carbaethopendecine bromide; [1-(ethoxycarbonyl)pentadecyl]trimethylammonium bromide; Carbethopendecinium bromide

Database IDs

• CAS Number: 10567-02-9
• PubChem SID: 162220738
• PubChem CID: 160944
• Chemspider ID: 141396
• Wikipedia Title: Carbethopendecinium_bromide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4346287
• LogD (pH = 7.4): 2.4346287
• Log P: 2.4346287
• Molar Refractivity: 115.7339 cm^3
• Polarizability: 41.652412 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true