1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-4-methylpyridin-1-ium bromide

• ChemBase ID: 80146
• Molecular Formular: C21H18BrNO
• Molecular Mass: 380.27772
• Monoisotopic Mass: 379.0571762
• SMILES: [n+]1(ccc(cc1)C)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: Cc1cc[n+](cc1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
• InChI: InChI=1S/C21H18NO.BrH/c1-15-8-10-22(11-9-15)14-21(23)17-6-7-20-18(13-17)12-16-4-2-3-5-19(16)20;/h2-11,13H,12,14H2,1H3;1H/q+1;/p-1
• InChIKey: JYPJJORRVWLRSR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-4-methylpyridin-1-ium bromide
• IUPAC Traditional name: 1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-4-methylpyridin-1-ium bromide
• Synonyms: 1-(9H-2-fluorenyl)-2-(4-methyl-1-pyridiniumyl)-1-ethanone bromide

Database IDs

• MDL Number: MFCD00661899
• PubChem SID: 162067266
• PubChem CID: 2775855

CALCULATED PROPERTIES

• Acid pKa: 15.140742
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.32362235
• LogD (pH = 7.4): 0.32362235
• Log P: 0.32362235
• Molar Refractivity: 93.8148 cm^3
• Polarizability: 36.839333 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true