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

• ChemBase编号: 191685
• 分子式: C18H26INO4
• 平均质量: 447.30781
• 单一同位素质量: 447.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C18H26NO4.HI/c1-11(2)14(20)9-13-16-12(6-7-19(13,3)4)8-15-17(18(16)21-5)23-10-22-15;/h8,11,13H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
• InChIKey: LJRXQGWPPDPORR-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164247595
• PubChem CID: 44655701

理论计算性质

• Acid pKa: 17.168013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3943325
• LogD (pH = 7.4): -1.3943325
• Log P: -1.3943325
• 摩尔折射率: 99.2607 cm^3
• 极化性: 34.453083 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