(2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide

• ChemBase编号: 198665
• 分子式: C20H36INO
• 平均质量: 433.41041
• 单一同位素质量: 433.18416278
• SMILES: C12=C(C3C(OC1C(C[N+](C)(C)C)(C)C)CCCC3)CCCC2.[I-]
• Canonical SMILES: C[N+](CC(C1OC2CCCCC2C2=C1CCCC2)(C)C)(C)C.[I-]
• InChI: InChI=1S/C20H36NO.HI/c1-20(2,14-21(3,4)5)19-17-12-7-6-10-15(17)16-11-8-9-13-18(16)22-19;/h16,18-19H,6-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: JXXGDNMIEDHEFR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide
• IUPAC传统名: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide

登记号

• PubChem SID: 164254575
• PubChem CID: 52993852

理论计算性质

• Log P: -0.08634179
• 摩尔折射率: 105.5217 cm^3
• 极化性: 37.31844 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.08634179
• LogD (pH = 7.4): -0.08634179

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds