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

• ChemBase ID: 80142
• Molecular Formular: C20H16BrNO
• Molecular Mass: 366.25114
• Monoisotopic Mass: 365.04152614
• SMILES: [n+]1(ccccc1)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C20H16NO.BrH/c22-20(14-21-10-4-1-5-11-21)16-8-9-19-17(13-16)12-15-6-2-3-7-18(15)19;/h1-11,13H,12,14H2;1H/q+1;/p-1
• InChIKey: YWZOLNLRVBRACM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00661897
• PubChem SID: 162067262
• PubChem CID: 2775852

CALCULATED PROPERTIES

• Acid pKa: 15.018022
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.18979904
• LogD (pH = 7.4): -0.18979906
• Log P: -0.18979904
• Molar Refractivity: 88.7736 cm^3
• Polarizability: 35.075188 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true