C.I.直接黄87

Hexasodium 2,2'-[[6-morpholino-1,3,5-triazine-2,4-diyl]bis[imino(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)]]bis[2H-naphtho[1,2-d]triazole-5-sulphonate] · CAS 73398-48-8

中文名: C.I.直接黄87
中文别名: 暂无
英文名: Hexasodium 2,2'-[[6-morpholino-1,3,5-triazine-2,4-diyl]bis[imino(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)]]bis[2H-naphtho[1,2-d]triazole-5-sulphonate]
CAS: 73398-48-8
CID: 44153645
IUPAC 名称: hexasodium;2-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

名称与编号

中文名: C.I.直接黄87
中文别名: 暂无
英文名: Hexasodium 2,2'-[[6-morpholino-1,3,5-triazine-2,4-diyl]bis[imino(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)]]bis[2H-naphtho[1,2-d]triazole-5-sulphonate]
CAS: 73398-48-8
CID: 44153645
IUPAC 名称: hexasodium;2-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

分子属性

分子式: C55H36N12Na6O19S6
分子量: 1499.3 g/mol
精确质量: 1497.9930097 Da
单同位素质量: 1497.9930097 Da
XLogP: 暂无
极性表面积: 530 Å²
氢键供体: 2
氢键受体: 29
可旋转键: 11
重原子数: 98
净电荷: 0
结构复杂度: 3070

结构标识

InChIKey: WZXOADAFJUAFCA-QNXIZDLJSA-H
SMILES: C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N5N=C6C=C(C7=CC=CC=C7C6=N5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC(=C(C=C8)/C=C/C9=C(C=C(C=C9)N1N=C2C=C(C3=CC=CC=C3C2=N1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C55H42N12O19S6.6Na/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6/b11-9+,12-10+;;;;;;