4-氨基-3,6-二[[5-[[4-氯-6-[(4-磺苯基)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

4-Amino-3,6-bis[2-[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid · CAS 171966-16-8

中文名: 4-氨基-3,6-二[[5-[[4-氯-6-[(4-磺苯基)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
中文别名: 暂无
英文名: 4-Amino-3,6-bis[2-[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid
CAS: 171966-16-8
CID: 135451122
IUPAC 名称: 4-amino-3,6-bis[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

名称与编号

中文名: 4-氨基-3,6-二[[5-[[4-氯-6-[(4-磺苯基)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
中文别名: 暂无
英文名: 4-Amino-3,6-bis[2-[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid
CAS: 171966-16-8
CID: 135451122
IUPAC 名称: 4-amino-3,6-bis[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

分子属性

分子式: C40H29Cl2N15O19S6
分子量: 1287.1 g/mol
精确质量: 1284.9465462 Da
单同位素质量: 1284.9465462 Da
XLogP: 4.3
极性表面积: 598 Å²
氢键供体: 12
氢键受体: 34
可旋转键: 18
重原子数: 82
净电荷: 0
结构复杂度: 2960

结构标识

InChIKey: CNEBUYHKBJICLU-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)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)NC8=CC=C(C=C8)S(=O)(=O)O)Cl)S(=O)(=O)O)N)O)S(=O)(=O)O
InChI: InChI=1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-1-7-22(8-2-18)77(59,60)61)52-39(50-35)46-20-5-11-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)13-17-14-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(6-12-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-3-9-23(10-4-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)