1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-2,3-dimethylpyridin-1-ium bromide

• ChemBase ID: 80147
• Molecular Formular: C22H20BrNO
• Molecular Mass: 394.3043
• Monoisotopic Mass: 393.07282627
• SMILES: [n+]1(cccc(c1C)C)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1cccc(c1C)C.[Br-]
• InChI: InChI=1S/C22H20NO.BrH/c1-15-6-5-11-23(16(15)2)14-22(24)18-9-10-21-19(13-18)12-17-7-3-4-8-20(17)21;/h3-11,13H,12,14H2,1-2H3;1H/q+1;/p-1
• InChIKey: MUSLABGYZRBPDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00231182
• PubChem SID: 162067267
• PubChem CID: 2775856

CALCULATED PROPERTIES

• Acid pKa: 15.156011
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.010856684
• LogD (pH = 7.4): -0.010856691
• Log P: -0.010856684
• Molar Refractivity: 98.6558 cm^3
• Polarizability: 38.608936 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true