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

• ChemBase编号: 187671
• 分子式: C22H26INO5
• 平均质量: 511.35001
• 单一同位素质量: 511.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc(OC)ccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cccc(c1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO5.HI/c1-23(2)9-8-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-6-5-7-16(10-14)25-3;/h5-7,10-11,17H,8-9,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: YAPZWDFRSKWNDJ-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243581
• PubChem CID: 44654929

理论计算性质

• Acid pKa: 14.628012
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3709124
• LogD (pH = 7.4): -1.3709124
• Log P: -1.3709124
• 摩尔折射率: 116.7885 cm^3
• 极化性: 41.0188 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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