1,2-dimethyl-5-(2-{2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)pyridin-1-ium diiodide

• ChemBase编号: 183295
• 分子式: C23H31I2N3
• 平均质量: 603.32128
• 单一同位素质量: 603.06074401
• SMILES: c12c(n(c3c1cc(cc3)C)CCc1c[n+](c(cc1)C)C)CC[N+](C2)(C)C.[I-].[I-]
• Canonical SMILES: Cc1ccc2c(c1)c1C[N+](C)(C)CCc1n2CCc1ccc([n+](c1)C)C.[I-].[I-]
• InChI: InChI=1S/C23H31N3.2HI/c1-17-6-9-22-20(14-17)21-16-26(4,5)13-11-23(21)25(22)12-10-19-8-7-18(2)24(3)15-19;;/h6-9,14-15H,10-13,16H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: NGKPNAWAJYUBTG-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-5-(2-{2,2,8-trimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)pyridin-1-ium diiodide
• IUPAC传统名: 1,2-dimethyl-5-(2-{2,2,8-trimethyl-1H,3H,4H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)pyridin-1-ium diiodide

登记号

• PubChem SID: 164239205
• PubChem CID: 44659065

理论计算性质

• Acid pKa: 15.702844
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -5.163032
• LogD (pH = 7.4): -5.163032
• Log P: -5.163032
• 摩尔折射率: 123.0433 cm^3
• 极化性: 43.237244 Å^3
• 极化表面积: 8.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 分类: Derivatives & analogs of Natural Compounds