1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

• ChemBase编号: 2056
• 分子式: C17H19N2+
• 平均质量: 251.34616
• 单一同位素质量: 251.15482362
• SMILES: Cc1cnc2c(c1)c(C)c(C)c1c2[n+](C)cc(C)c1
• Canonical SMILES: Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C
• InChI: InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
• InChIKey: FQTUZNACZKILMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
• IUPAC传统名: 1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
• 别名: 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

登记号

• PubChem SID: 160965510; 46508662
• PubChem CID: 168131

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.03801005
• LogD (pH = 7.4): 0.042367257
• Log P: 0.04242312
• 摩尔折射率: 80.4703 cm^3
• 极化性: 32.830975 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.56
• LOG S: -6.14
• 溶解度: 2.05e-04 g/l

详细说明

DrugBank - DB02310

Drug information: experimental