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

• ChemBase编号: 183911
• 分子式: C22H29I2N3
• 平均质量: 589.2947
• 单一同位素质量: 589.04509394
• SMILES: c12c(n(c3c1cccc3)CCc1c[n+](c(cc1)C)C)CC[N+](C2)(C)C.[I-].[I-]
• Canonical SMILES: C[n+]1cc(ccc1C)CCn1c2ccccc2c2c1CC[N+](C2)(C)C.[I-].[I-]
• InChI: InChI=1S/C22H29N3.2HI/c1-17-9-10-18(15-23(17)2)11-13-24-21-8-6-5-7-19(21)20-16-25(3,4)14-12-22(20)24;;/h5-10,15H,11-14,16H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: OHRRMWLWJBWYKG-UHFFFAOYSA-L

名称和登记号

名称

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

登记号

• PubChem SID: 164239821
• PubChem CID: 44654760

理论计算性质

• Acid pKa: 15.686851
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -5.676453
• LogD (pH = 7.4): -5.676453
• Log P: -5.676453
• 摩尔折射率: 118.0021 cm^3
• 极化性: 41.472702 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