1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide

• ChemBase编号: 168065
• 分子式: C13H18IN
• 平均质量: 315.19319
• 单一同位素质量: 315.04839758
• SMILES: c1ccc2c(c1)C(C(=[N+]2CC)C)(C)C.[I-]
• Canonical SMILES: CC[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
• InChI: InChI=1S/C13H18N.HI/c1-5-14-10(2)13(3,4)11-8-6-7-9-12(11)14;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
• InChIKey: WHXDRZOCHPMFIX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide
• IUPAC传统名: 1-ethyl-2,3,3-trimethylindol-1-ium iodide
• 别名: 1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide; 1-Ethyl-2,3,3-trimethylindoleninium Iodine; 1-Ethyl-2,3,3-trimethylindolenium Iodide

登记号

• CAS号: 14134-81-7
• PubChem SID: 162262197
• PubChem CID: 9995814

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.12569565
• LogD (pH = 7.4): 0.12569565
• Log P: 0.12569565
• 摩尔折射率: 71.5258 cm^3
• 极化性: 23.511236 Å^3
• 极化表面积: 3.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: Red Solid

详细说明

Toronto Research Chemicals - E679900

Astrophloxine intermediate.