4-methoxy-5-(5-methoxy-1H-indol-3-yl)-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 189049
• 分子式: C22H25IN2O4
• 平均质量: 508.34937
• 单一同位素质量: 508.08590529
• SMILES: c1(C2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)c2c([nH]c1)ccc(c2)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1c[nH]c3c1cc(OC)cc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H25N2O4.HI/c1-24(2)8-7-13-9-18-21(28-12-27-18)22(26-4)19(13)20(24)16-11-23-17-6-5-14(25-3)10-15(16)17;/h5-6,9-11,20,23H,7-8,12H2,1-4H3;1H/q+1;/p-1
• InChIKey: GEOXKZWQYKHEDF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-5-(5-methoxy-1H-indol-3-yl)-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 4-methoxy-5-(5-methoxy-1H-indol-3-yl)-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164244959
• PubChem CID: 44659474

理论计算性质

• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 14.578033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0169125
• LogD (pH = 7.4): -1.0169125
• Log P: -1.0169125
• 摩尔折射率: 117.8865 cm^3
• 极化性: 42.46498 Å^3

分子性质

产品相关信息

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