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

• ChemBase编号: 83116
• 分子式: C31H35BrN2S
• 平均质量: 547.592
• 单一同位素质量: 546.17043213
• SMILES: [n+]1(c(scc1c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)Nc1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CCc1cc2c(cc1c1csc([n+]1c1ccccc1)Nc1ccccc1)C(C)(C)CCC2(C)C.[Br-]
• InChI: InChI=1S/C31H34N2S.BrH/c1-6-22-19-26-27(31(4,5)18-17-30(26,2)3)20-25(22)28-21-34-29(32-23-13-9-7-10-14-23)33(28)24-15-11-8-12-16-24;/h7-16,19-21H,6,17-18H2,1-5H3;1H
• InChIKey: IWEMXYVYXXOOPO-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-phenyl-2-(phenylamino)-1,3$l^{5}-thiazol-3-ylium bromide
• IUPAC传统名: 4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-phenyl-2-(phenylamino)-1,3$l^{5}-thiazol-3-ylium bromide
• 别名: 2-anilino-4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD01312817
• PubChem SID: 162070235
• PubChem CID: 2779624

理论计算性质

• Acid pKa: 9.325698
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.9172115
• LogD (pH = 7.4): 7.045365
• Log P: 6.915284
• 摩尔折射率: 165.3439 cm^3
• 极化性: 57.865623 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false