N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]-2-甲基苯基]亚甲基]-3-甲基-2,5-环己二烯-1-亚基]-N-乙基-芳磺酸基-苯甲铵内盐

benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)-2-methylphenyl)methylene)-3-methyl-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt · CAS 73215-38-0

中文名: N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]-2-甲基苯基]亚甲基]-3-甲基-2,5-环己二烯-1-亚基]-N-乙基-芳磺酸基-苯甲铵内盐
中文别名: 暂无
英文名: benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)-2-methylphenyl)methylene)-3-methyl-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt
CAS: 73215-38-0
CID: 44153498
IUPAC 名称: [4-[(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[phenyl(sulfonato)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]-phenylmethanesulfonate

名称与编号

中文名: N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]-2-甲基苯基]亚甲基]-3-甲基-2,5-环己二烯-1-亚基]-N-乙基-芳磺酸基-苯甲铵内盐
中文别名: 暂无
英文名: benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)-2-methylphenyl)methylene)-3-methyl-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt
CAS: 73215-38-0
CID: 44153498
IUPAC 名称: [4-[(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[phenyl(sulfonato)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]-phenylmethanesulfonate

分子属性

分子式: C43H48N3O6S2-
分子量: 767 g/mol
精确质量: 766.29845361 Da
单同位素质量: 766.29845361 Da
XLogP: 7.8
极性表面积: 141 Å²
氢键供体: 0
氢键受体: 8
可旋转键: 12
重原子数: 54
净电荷: -1
结构复杂度: 1440

结构标识

InChIKey: HMYHLIADMUCKOO-UHFFFAOYSA-M
SMILES: CCN(C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)N(CC)C(C4=CC=CC=C4)S(=O)(=O)[O-])C)C)C(C5=CC=CC=C5)S(=O)(=O)[O-]
InChI: InChI=1S/C43H49N3O6S2/c1-7-44(8-2)36-23-21-33(22-24-36)41(39-27-25-37(29-31(39)5)45(9-3)42(53(47,48)49)34-17-13-11-14-18-34)40-28-26-38(30-32(40)6)46(10-4)43(54(50,51)52)35-19-15-12-16-20-35/h11-30,42-43H,7-10H2,1-6H3,(H-,47,48,49,50,51,52)/p-1