1-[2-(4-nitrophenyl)-2-oxoethyl]-4-(propan-2-yl)pyridin-1-ium bromide

• ChemBase ID: 83958
• Molecular Formular: C16H17BrN2O3
• Molecular Mass: 365.22178
• Monoisotopic Mass: 364.04225441
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)C[n+]1ccc(cc1)C(C)C)[O-].[Br-]
• Canonical SMILES: CC(c1cc[n+](cc1)CC(=O)c1ccc(cc1)[N+](=O)[O-])C.[Br-]
• InChI: InChI=1S/C16H17N2O3.BrH/c1-12(2)13-7-9-17(10-8-13)11-16(19)14-3-5-15(6-4-14)18(20)21;/h3-10,12H,11H2,1-2H3;1H/q+1;/p-1
• InChIKey: QZBROYLYJMCDOE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-nitrophenyl)-2-oxoethyl]-4-(propan-2-yl)pyridin-1-ium bromide
• IUPAC Traditional name: 4-isopropyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 2-(4-isopropylpyridinium-1-yl)-1-(4-nitrophenyl)ethan-1-one bromide

Database IDs

• MDL Number: MFCD00174497
• PubChem SID: 162071074
• PubChem CID: 2781187

CALCULATED PROPERTIES

• Acid pKa: 14.680249
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7705793
• LogD (pH = 7.4): -0.7705793
• Log P: -0.7705793
• Molar Refractivity: 81.4737 cm^3
• Polarizability: 30.294333 Å^3
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true