N-[4-[二[4-(二甲氨基)苯基]亚甲基]-2,5-环己二烯-1-亚基]-N-甲基甲铵、4,4'-二[(4,5-二氢-3-甲基-5-氧代-1-苯基-1H-吡唑-4-基)偶氮][1,1'-联苯]-2,2'-二磺酸盐(2:1)

Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, salt with 4,4'-bis((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)(1,1'-biphenyl)-2,2'-disulfonic acid (2:1) · CAS 72927-78-7

中文名: N-[4-[二[4-(二甲氨基)苯基]亚甲基]-2,5-环己二烯-1-亚基]-N-甲基甲铵、4,4'-二[(4,5-二氢-3-甲基-5-氧代-1-苯基-1H-吡唑-4-基)偶氮][1,1'-联苯]-2,2'-二磺酸盐(2:1)
中文别名: 暂无
英文名: Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, salt with 4,4'-bis((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)(1,1'-biphenyl)-2,2'-disulfonic acid (2:1)
CAS: 72927-78-7
CID: 11988082
IUPAC 名称: bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

名称与编号

中文名: N-[4-[二[4-(二甲氨基)苯基]亚甲基]-2,5-环己二烯-1-亚基]-N-甲基甲铵、4,4'-二[(4,5-二氢-3-甲基-5-氧代-1-苯基-1H-吡唑-4-基)偶氮][1,1'-联苯]-2,2'-二磺酸盐(2:1)
中文别名: 暂无
英文名: Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, salt with 4,4'-bis((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)(1,1'-biphenyl)-2,2'-disulfonic acid (2:1)
CAS: 72927-78-7
CID: 11988082
IUPAC 名称: bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid

分子属性

分子式: C82H86N14O8S2+2
分子量: 1459.8 g/mol
精确质量: 1458.6194481 Da
单同位素质量: 1458.6194481 Da
XLogP: 暂无
极性表面积: 259 Å²
氢键供体: 2
氢键受体: 18
可旋转键: 17
重原子数: 106
净电荷: 2
结构复杂度: 2050

结构标识

InChIKey: IKJKODYNBGFEAQ-UHFFFAOYSA-N
SMILES: CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C)S(=O)(=O)O)S(=O)(=O)O)C6=CC=CC=C6.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChI: InChI=1S/C32H26N8O8S2.2C25H30N3/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;2*1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);2*7-18H,1-6H3/q;2*+1