4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide

• ChemBase编号: 83119
• 分子式: C33H39BrN2O2S
• 平均质量: 607.64396
• 单一同位素质量: 606.1915615
• SMILES: [n+]1(c(scc1c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)Nc1cccc(c1)OC)c1cc(ccc1)OC.[Br-]
• Canonical SMILES: COc1cccc(c1)[n+]1c(scc1c1cc2c(cc1CC)C(C)(C)CCC2(C)C)Nc1cccc(c1)OC.[Br-]
• InChI: InChI=1S/C33H38N2O2S.BrH/c1-8-22-17-28-29(33(4,5)16-15-32(28,2)3)20-27(22)30-21-38-31(34-23-11-9-13-25(18-23)36-6)35(30)24-12-10-14-26(19-24)37-7;/h9-14,17-21H,8,15-16H2,1-7H3;1H
• InChIKey: DJZGLSBAWWUCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide
• IUPAC传统名: 4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide
• 别名: 4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(3-methoxyanilino)-3-(3-methoxyphenyl)-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD01312819
• PubChem SID: 162070238
• PubChem CID: 2779633

理论计算性质

• Acid pKa: 8.827252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.605984
• LogD (pH = 7.4): 6.916602
• Log P: 6.5999417
• 摩尔折射率: 178.2703 cm^3
• 极化性: 62.81606 Å^3
• 极化表面积: 34.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false