5,11-bis[2-(dimethylamino)ethyl]-6-ethyl-3,3-dimethyl-1-oxo-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium perchlorate

• ChemBase编号: 210596
• 分子式: C27H39ClN4O5
• 平均质量: 535.07536
• 单一同位素质量: 534.26089805
• SMILES: [n+]1(c2c(c3n(c4c(c3c1CC)cccc4)CCN(C)C)C(=O)CC(C2)(C)C)CCN(C)C.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCc1[n+](CCN(C)C)c2CC(C)(C)CC(=O)c2c2c1c1ccccc1n2CCN(C)C
• InChI: InChI=1S/C27H39N4O.ClHO4/c1-8-20-24-19-11-9-10-12-21(19)31(16-14-29(6)7)26(24)25-22(30(20)15-13-28(4)5)17-27(2,3)18-23(25)32;2-1(3,4)5/h9-12H,8,13-18H2,1-7H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: HTRALMJPEHNTHM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5,11-bis[2-(dimethylamino)ethyl]-6-ethyl-3,3-dimethyl-1-oxo-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium perchlorate
• IUPAC传统名: 5,11-bis[2-(dimethylamino)ethyl]-6-ethyl-3,3-dimethyl-1-oxo-2H,4H-indolo[3,2-c]quinolin-5-ium perchlorate

登记号

• PubChem SID: 164266506
• PubChem CID: 52994101

理论计算性质

• Acid pKa: 16.044458
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.377261
• LogD (pH = 7.4): -2.430474
• Log P: -1.1401213
• 摩尔折射率: 134.9916 cm^3
• 极化性: 54.12976 Å^3
• 极化表面积: 32.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Rare Derivatives of Natural Compounds