C.I.直接黄130

Cuprate(5-), [mu-[2-[[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[(2-carboxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-sulfobenzoato(9-)]]di-, pentasodium · CAS 82469-75-8

中文名: C.I.直接黄130
中文别名: 暂无
英文名: Cuprate(5-), [mu-[2-[[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[(2-carboxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-sulfobenzoato(9-)]]di-, pentasodium
CAS: 82469-75-8
CID: 16131280
IUPAC 名称: dicopper;pentasodium;2-[[1-[3-[(E)-2-[4-[[4-[4-[(E)-2-[4-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]-2-sulfonatophenyl]ethenyl]-2-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-4-sulfonatophenyl]-3-methyl-5-oxopyrazol-4-id-4-yl]diazenyl]-5-sulfonatobenzoate

名称与编号

中文名: C.I.直接黄130
中文别名: 暂无
英文名: Cuprate(5-), [mu-[2-[[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[(2-carboxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-sulfobenzoato(9-)]]di-, pentasodium
CAS: 82469-75-8
CID: 16131280
IUPAC 名称: dicopper;pentasodium;2-[[1-[3-[(E)-2-[4-[[4-[4-[(E)-2-[4-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]-2-sulfonatophenyl]ethenyl]-2-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-4-sulfonatophenyl]-3-methyl-5-oxopyrazol-4-id-4-yl]diazenyl]-5-sulfonatobenzoate

分子属性

分子式: C57H39Cu2N14Na5O22S5
分子量: 1674.4 g/mol
精确质量: 1671.90473 Da
单同位素质量: 1671.90473 Da
XLogP: 暂无
极性表面积: 598 Å²
氢键供体: 2
氢键受体: 36
可旋转键: 15
重原子数: 105
净电荷: 0
结构复杂度: 3640

结构标识

InChIKey: HEFNLTVMTBRWSN-NUPVGHMUSA-G
SMILES: CC1=NN(C(=O)[C-]1N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])C(=O)[O-])C3=CC(=C(C=C3)S(=O)(=O)[O-])/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCOCC6)NC7=C(C=C(C=C7)/C=C/C8=C(C=C(C=C8)N9C(=O)[C-](C(=N9)C)N=NC1=CC=CC=C1C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Cu+2].[Cu+2]
InChI: InChI=1S/C57H46N14O22S5.2Cu.5Na/c1-30-49(66-64-43-19-17-39(94(78,79)80)29-41(43)54(76)77)51(72)70(67-30)37-16-20-45(95(81,82)83)35(26-37)11-10-34-12-14-36(27-46(34)96(84,85)86)58-55-60-56(62-57(61-55)69-21-23-93-24-22-69)59-44-18-8-32(25-48(44)98(90,91)92)7-9-33-13-15-38(28-47(33)97(87,88)89)71-52(73)50(31(2)68-71)65-63-42-6-4-3-5-40(42)53(74)75;;;;;;;/h3-20,25-29H,21-24H2,1-2H3,(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,58,59,60,61,62);;;;;;;/q-2;2*+2;5*+1/p-7/b9-7+,11-10+,65-63?,66-64?;;;;;;;