2-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylpyridin-1-ium chloride

• ChemBase编号: 187770
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c12C(Cc3[n+](C)cccc3)N(CCc2cc2c(c1OC)OCO2)C.[Cl-]
• Canonical SMILES: COc1c2c(CCN(C2Cc2cccc[n+]2C)C)cc2c1OCO2.[Cl-]
• InChI: InChI=1S/C19H23N2O3.ClH/c1-20-8-5-4-6-14(20)11-15-17-13(7-9-21(15)2)10-16-18(19(17)22-3)24-12-23-16;/h4-6,8,10,15H,7,9,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: NXNFSBFYFVYBNU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylpyridin-1-ium chloride
• IUPAC传统名: 2-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylpyridin-1-ium chloride

登记号

• PubChem SID: 164243680
• PubChem CID: 44654682

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7649019
• LogD (pH = 7.4): -2.3005044
• Log P: -2.1040719
• 摩尔折射率: 92.8484 cm^3
• 极化性: 35.863525 Å^3
• 极化表面积: 34.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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