dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide

• ChemBase编号: 181514
• 分子式: C26H39IN4O
• 平均质量: 550.51853
• 单一同位素质量: 550.21685989
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCC[N+](CCCCCCCCC)(C)C)C.[I-]
• Canonical SMILES: CCCCCCCCC[N+](CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)(C)C.[I-]
• InChI: InChI=1S/C26H38N4O.HI/c1-5-6-7-8-9-10-13-17-30(3,4)18-16-27-26(31)24-19-22-21-14-11-12-15-23(21)29-25(22)20(2)28-24;/h11-12,14-15,19H,5-10,13,16-18H2,1-4H3,(H-,27,28,29,31);1H
• InChIKey: CWKLUVLAFFWNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide
• IUPAC传统名: dimethyl[2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)ethyl]nonylazanium iodide

登记号

• PubChem SID: 164237424
• PubChem CID: 44654934

理论计算性质

• Acid pKa: 12.915241
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8677199
• LogD (pH = 7.4): 0.86779886
• Log P: 0.86780035
• 摩尔折射率: 140.3212 cm^3
• 极化性: 52.25035 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

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