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

• ChemBase编号: 192759
• 分子式: C17H24INO4
• 平均质量: 433.28123
• 单一同位素质量: 433.07500625
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CC.[I-]
• Canonical SMILES: CCC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C17H24NO4.HI/c1-5-12(19)9-13-15-11(6-7-18(13,2)3)8-14-16(17(15)20-4)22-10-21-14;/h8,13H,5-7,9-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: IFUWRHIVASQKCM-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164248669
• PubChem CID: 44657282

理论计算性质

• Acid pKa: 17.291618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9373188
• LogD (pH = 7.4): -1.9373188
• Log P: -1.9373188
• 摩尔折射率: 94.6862 cm^3
• 极化性: 32.615875 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 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: Rare Derivatives of Natural Compounds