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

• ChemBase ID: 80151
• Molecular Formular: C24H18BrNO
• Molecular Mass: 416.30982
• Monoisotopic Mass: 415.0571762
• SMILES: [n+]1(ccc2ccccc2c1)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: O=C(c1ccc2c(c1)Cc1c2cccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C24H18NO.BrH/c26-24(16-25-12-11-17-5-1-2-7-20(17)15-25)19-9-10-23-21(14-19)13-18-6-3-4-8-22(18)23;/h1-12,14-15H,13,16H2;1H/q+1;/p-1
• InChIKey: XJZGKWMZWQUZAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00231183
• PubChem SID: 162067271
• PubChem CID: 2775864

CALCULATED PROPERTIES

• Acid pKa: 14.720612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7996777
• LogD (pH = 7.4): 0.7996777
• Log P: 0.7996777
• Molar Refractivity: 105.2238 cm^3
• Polarizability: 42.710136 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true