4-氨基-3,6-二[[5-[[4-氯-6-[(2-甲基苯基)氨基]-1,3,5-三嗪-2-基]氨基]-2-磺苯基]偶氮]-5-羟基-2,7-萘二磺酸四钠

Tetrasodium 4-amino-3,6-bis((5-((4-chloro-6-((o-tolyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphonatophenyl)azo)-5-hydroxynaphthalene-2,7-disulphonate · CAS 81959-23-1

中文名: 4-氨基-3,6-二[[5-[[4-氯-6-[(2-甲基苯基)氨基]-1,3,5-三嗪-2-基]氨基]-2-磺苯基]偶氮]-5-羟基-2,7-萘二磺酸四钠
中文别名: 暂无
英文名: Tetrasodium 4-amino-3,6-bis((5-((4-chloro-6-((o-tolyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphonatophenyl)azo)-5-hydroxynaphthalene-2,7-disulphonate
CAS: 81959-23-1
CID: 135853957
IUPAC 名称: tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

名称与编号

中文名: 4-氨基-3,6-二[[5-[[4-氯-6-[(2-甲基苯基)氨基]-1,3,5-三嗪-2-基]氨基]-2-磺苯基]偶氮]-5-羟基-2,7-萘二磺酸四钠
中文别名: 暂无
英文名: Tetrasodium 4-amino-3,6-bis((5-((4-chloro-6-((o-tolyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphonatophenyl)azo)-5-hydroxynaphthalene-2,7-disulphonate
CAS: 81959-23-1
CID: 135853957
IUPAC 名称: tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

分子属性

分子式: C42H29Cl2N15Na4O13S4
分子量: 1242.9 g/mol
精确质量: 1240.9919932 Da
单同位素质量: 1240.9919932 Da
XLogP: 暂无
极性表面积: 483 Å²
氢键供体: 6
氢键受体: 28
可旋转键: 12
重原子数: 80
净电荷: 0
结构复杂度: 2430

结构标识

InChIKey: VTCSFRCKKKNJTO-UHFFFAOYSA-J
SMILES: CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)[O-])N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6=C(C=CC(=C6)NC7=NC(=NC(=N7)Cl)NC8=CC=CC=C8C)S(=O)(=O)[O-])N)O)Cl.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C42H33Cl2N15O13S4.4Na/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2;;;;/h3-18,60H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55);;;;/q;4*+1/p-4