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

• ChemBase ID: 80150
• Molecular Formular: C20H15Br2NO
• Molecular Mass: 445.1472
• Monoisotopic Mass: 442.95203811
• SMILES: [n+]1(cccc(c1)Br)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: Brc1ccc[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
• InChI: InChI=1S/C20H15BrNO.BrH/c21-17-5-3-9-22(12-17)13-20(23)15-7-8-19-16(11-15)10-14-4-1-2-6-18(14)19;/h1-9,11-12H,10,13H2;1H/q+1;/p-1
• InChIKey: QGDYIQSFVOWBQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 3-bromo-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 2-(3-bromo-1-pyridiniumyl)-1-(9H-2-fluorenyl)-1-ethanone bromide

Database IDs

• MDL Number: MFCD00829211
• PubChem SID: 162067270
• PubChem CID: 2775861

CALCULATED PROPERTIES

• Acid pKa: 14.936018
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.57895356
• LogD (pH = 7.4): 0.57895356
• Log P: 0.57895356
• Molar Refractivity: 96.3964 cm^3
• Polarizability: 37.62606 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true