1,3,3-trimethyl-2-[4-(1,3,3-trimethyl-3H-indol-1-ium-2-yl)buta-1,3-dien-1-yl]-3H-indol-1-ium dichloride

• ChemBase编号: 80258
• 分子式: C26H30Cl2N2
• 平均质量: 441.4358
• 单一同位素质量: 440.17860433
• SMILES: [N+]1(=C(C(c2ccccc12)(C)C)/C=C/C=C/C1=[N+](c2c(cccc2)C1(C)C)C)C.[Cl-].[Cl-]
• Canonical SMILES: C[N+]1=C(/C=C/C=C/C2=[N+](C)c3c(C2(C)C)cccc3)C(c2c1cccc2)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C26H30N2.2ClH/c1-25(2)19-13-7-9-15-21(19)27(5)23(25)17-11-12-18-24-26(3,4)20-14-8-10-16-22(20)28(24)6;;/h7-18H,1-6H3;2*1H/q+2;;/p-2
• InChIKey: LTDWJTWBFAGLGG-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1,3,3-trimethyl-2-[4-(1,3,3-trimethyl-3H-indol-1-ium-2-yl)buta-1,3-dien-1-yl]-3H-indol-1-ium dichloride
• IUPAC传统名: 1,3,3-trimethyl-2-[4-(1,3,3-trimethylindol-1-ium-2-yl)buta-1,3-dien-1-yl]indol-1-ium dichloride
• 别名: 1,3,3-trimethyl-2-[4-(1,3,3-trimethyl-3H-indolium-2-yl)buta-1,3-dienyl]-3H-indolium dichloride

登记号

• MDL号: MFCD00829452
• PubChem SID: 162067378
• PubChem CID: 5708667

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.47076815
• LogD (pH = 7.4): 0.47076815
• Log P: 0.47076815
• 摩尔折射率: 143.1926 cm^3
• 极化性: 45.815155 Å^3
• 极化表面积: 6.02 Å^2
• 可自由旋转的化学键: 3