Chem
J-GLOBAL ID：200907078516520930
Nikkaji number：J319.491D
4,4′-[Ureylenebis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid]
4,4′-[ウレイレンビス[(3-スルホ-4,1-フェニレン)イミノ(6-クロロ-1,3,5-トリアジン-4,2-ジイル)イミノ(6-スルホ-3,1-フェニレン)アゾ]]ビス[4,5-ジヒドロ-5-オキソ-1-(4-スルホフェニル)-1H-ピラゾール-3-カルボン酸]
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C51H36Cl2N20O25S6
Molecular formula furigana： C51-H36-CL2-N20-O25-S6
Molecular weight： 1592.220
InChI：
InChI=1S/C51H36Cl2N20O25S6/c52-45-60-47(54-21-3-15-33(101(87,88)89)31(17-21)66-68-37-39(43(76)77)70-72(41(37)74)25-5-9-27(10-6-25)99(81,82)83)64-49(62-45)56-23-1-13-29(35(19-23)103(93,94)95)58-51(80)59-30-14-2-24(20-36(30)104(96,97)98)57-50-63-46(53)61-48(65-50)55-22-4-16-34(102(90,91)92)32(18-22)67-69-38-40(44(78)79)71-73(42(38)75)26-7-11-28(12-8-26)100(84,85)86/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65)
InChI key：
XOLWOJHZECXIFH-UHFFFAOYSA-N
SMILES：
OC(=O)C1=NN(C(=O)C1N=Nc1cc(Nc2nc(Cl)nc(Nc3ccc(NC(=O)Nc4ccc(Nc5nc(Cl)nc(Nc6ccc(c(c6)N=NC6C(=O)N(N=C6C(=O)O)c6ccc(cc6)S(=O)(=O)O)S(=O)(=O)O)n5)cc4S(=O)(=O)O)c(c3)S(=O)(=O)O)n2)ccc1S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O
Systematic name (4)：
- 4,4′-[カルボニルビス[イミノ(3-スルホ-4,1-フェニレン)イミノ(6-クロロ-1,3,5-トリアジン-4,2-ジイル)イミノ(6-スルホ-3,1-フェニレン)アゾ]]ビス[4,5-ジヒドロ-5-オキソ-1-(4-スルホフェニル)-1H-ピラゾール-3-カルボン酸]
- 4,4′-[ウレイレンビス[(3-スルホ-4,1-フェニレン)イミノ(6-クロロ-1,3,5-トリアジン-4,2-ジイル)イミノ(6-スルホ-3,1-フェニレン)アゾ]]ビス[4,5-ジヒドロ-5-オキソ-1-(4-スルホフェニル)-1H-ピラゾール-3-カルボン酸]
- 4-(2-{5-[(4-{[4-({[4-({4-[(3-{2-[3-カルボキシ-5-オキソ-1-(4-スルホフェニル)-4,5-ジヒドロ-1H-ピラゾール-4-イル]ジアゼン-1-イル}-4-スルホフェニル)アミノ]-6-クロロ-1,3,5-トリアジン-2-イル}アミノ)-2-スルホフェニル]カルバモイル}アミノ)-3-スルホフェニル]アミノ}-6-クロロ-1,3,5-トリアジン-2-イル)アミノ]-2-スルホフェニル}ジアゼン-1-イル)-5-オキソ-1-(4-スルホフェニル)-4,5-ジヒドロ-1H-ピラゾール-3-カルボン酸
- 4-(2-{5-[(4-{[4-({[4-({4-[(3-{2-[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-4-sulfophenyl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]carbamoyl}amino)-3-sulfophenyl]amino}-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl}diazen-1-yl)-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid
- 4,4′-[Ureylenebis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid]
Regulation number (1)：
- EINECS2513492
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