1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide

• ChemBase编号: 194461
• 分子式: C21H24INO4
• 平均质量: 481.32403
• 单一同位素质量: 481.07500625
• SMILES: [n+]1(c(c2cc(c(cc2cc1)OC)OC)Cc1cc(c(cc1)OC)OC)C.[I-]
• Canonical SMILES: COc1ccc(cc1OC)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC.[I-]
• InChI: InChI=1S/C21H24NO4.HI/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3;/h6-9,11-13H,10H2,1-5H3;1H/q+1;/p-1
• InChIKey: NEDMOWXPUGKQAV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide

登记号

• PubChem SID: 164250371
• PubChem CID: 165012

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3291425
• LogD (pH = 7.4): -1.3291425
• Log P: -1.3291425
• 摩尔折射率: 101.9224 cm^3
• 极化性: 40.37918 Å^3
• 极化表面积: 40.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Genuine Natural Compounds