1-methyl-3-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl}pyridin-1-ium iodide

• ChemBase编号: 183424
• 分子式: C19H26INO
• 平均质量: 411.32031
• 单一同位素质量: 411.10591246
• SMILES: C12=CCCCC1C(OC1C2CCCC1)c1c[n+](ccc1)C.[I-]
• Canonical SMILES: C[n+]1cccc(c1)C1OC2CCCCC2C2=CCCCC12.[I-]
• InChI: InChI=1S/C19H26NO.HI/c1-20-12-6-7-14(13-20)19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19;/h6-8,12-13,16-19H,2-5,9-11H2,1H3;1H/q+1;/p-1
• InChIKey: WRQYBEYXMCYINK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}pyridin-1-ium iodide
• IUPAC传统名: 1-methyl-3-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}pyridin-1-ium iodide

登记号

• PubChem SID: 164239334
• PubChem CID: 44657741

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.44514817
• LogD (pH = 7.4): -0.44514817
• Log P: -0.44514817
• 摩尔折射率: 86.919 cm^3
• 极化性: 33.65899 Å^3
• 极化表面积: 13.11 Å^2
• 可自由旋转的化学键: 1
• 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