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

• ChemBase编号: 80147
• 分子式: C22H20BrNO
• 平均质量: 394.3043
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-2,3-dimethylpyridin-1-ium bromide
• IUPAC传统名: 1-[2-(9H-fluoren-2-yl)-2-oxoethyl]-2,3-dimethylpyridin-1-ium bromide
• 别名: 2-(2,3-dimethyl-1-pyridiniumyl)-1-(9H-2-fluorenyl)-1-ethanone bromide

登记号

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

理论计算性质

• Acid pKa: 15.156011
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.010856684
• LogD (pH = 7.4): -0.010856691
• Log P: -0.010856684
• 摩尔折射率: 98.6558 cm^3
• 极化性: 38.608936 Å^3
• 极化表面积: 20.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true