Benzoic acid, 2,2'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)(4,5-dihydro-3-methyl-5-oxo-1h-pyrazole-1,4-diyl)-2,1-diazenediyl))bis(5-((methylamino)sulfonyl)-, sodium salt (1:6)

Structural Information

Molecular Formula

C₅₆H₄₈N₁₂O₂₄S₆

SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)NC)C(=O)O)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=C(O)/C=C/C(=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N7N=C(C(C7=O)N=NC8=C(C=C(C=C8)S(=O)(=O)NC)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C56H48N12O24S6/c1-29-51(63-61-43-19-17-39(93(77,78)57-3)27-41(43)55(73)74)53(71)67(65-29)37-15-11-33(47(25-37)97(87,88)89)7-5-31-9-13-35(23-45(31)95(81,82)83)59-49(69)21-22-50(70)60-36-14-10-32(46(24-36)96(84,85)86)6-8-34-12-16-38(26-48(34)98(90,91)92)68-54(72)52(30(2)66-68)64-62-44-20-18-40(94(79,80)58-4)28-42(44)56(75)76/h5-28,51-52,57-58H,1-4H3,(H,59,69)(H,60,70)(H,73,74)(H,75,76)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/b7-5+,8-6+,22-21+,63-61?,64-62?

InChIKey

DOEQRASLBCYLED-BNDACFPQSA-N

Compound name

2-[[1-[4-[(E)-2-[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxy-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1,4-dihydroxybut-2-enylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid

Related CIDs

• CID 101533111