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

• ChemBase编号: 189058
• 分子式: C22H26IN5O3
• 平均质量: 535.37801
• 单一同位素质量: 535.10803772
• SMILES: c1(n(nnn1)c1c(cccc1C)C)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1c1c(C)cccc1C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26N5O3.HI/c1-13-7-6-8-14(2)18(13)26-22(23-24-25-26)19-17-15(9-10-27(19,3)4)11-16-20(21(17)28-5)30-12-29-16;/h6-8,11,19H,9-10,12H2,1-5H3;1H/q+1;/p-1
• InChIKey: AZLUBXGAXNDQAE-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244968
• PubChem CID: 44659487

理论计算性质

• Acid pKa: 19.339767
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6683804
• LogD (pH = 7.4): -0.6683804
• Log P: -0.6683804
• 摩尔折射率: 126.7562 cm^3
• 极化性: 43.61593 Å^3
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 2
• 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