2,2'-(1,2-乙烯二基)二[5-[4-[(2-羟乙基)氨基]-6-[(3-磺基苯基)氨基]-1,3,5-三嗪-2-基]氨基]苯磺酸四钠盐

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxyethyl)amino)-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:4) · CAS 16324-27-9

中文名: 2,2'-(1,2-乙烯二基)二[5-[4-[(2-羟乙基)氨基]-6-[(3-磺基苯基)氨基]-1,3,5-三嗪-2-基]氨基]苯磺酸四钠盐
中文别名: 暂无
英文名: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxyethyl)amino)-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:4)
CAS: 16324-27-9
CID: 6440853
IUPAC 名称: tetrasodium;5-[[4-(2-hydroxyethylamino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

名称与编号

中文名: 2,2'-(1,2-乙烯二基)二[5-[4-[(2-羟乙基)氨基]-6-[(3-磺基苯基)氨基]-1,3,5-三嗪-2-基]氨基]苯磺酸四钠盐
中文别名: 暂无
英文名: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxyethyl)amino)-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:4)
CAS: 16324-27-9
CID: 6440853
IUPAC 名称: tetrasodium;5-[[4-(2-hydroxyethylamino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

分子属性

分子式: C36H36N12Na4O14S4+4
分子量: 1081 g/mol
精确质量: 1080.0947557 Da
单同位素质量: 1080.0947557 Da
XLogP: 暂无
极性表面积: 441 Å²
氢键供体: 12
氢键受体: 26
可旋转键: 20
重原子数: 70
净电荷: 4
结构复杂度: 1880

结构标识

InChIKey: HECFMGCMMKUMIN-YZNHWISSSA-N
SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)NCCO)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/b8-7+;;;;