disodium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-5-[4-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]benzenesulfonate

Systemtic Name: disodium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-5-[4-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]benzenesulfonate Openeye Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]-5-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonate CAS Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]-5-[4-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]benzenesulfonate IUPAC Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-5-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonate Traditional Name: disodium 2-[[5-keto-3-methyl-1-(4-sulfonatophenyl)-2-pyrazolin-4-yl]azo]-5-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]besylate Formula: C26H16Cl3N7Na2O7S2 MolecularWeight: 754.91648

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC=C(C=C3)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC=C(C=C3)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C26H18Cl3N7O7S2.2Na/c1-13-22(25(37)36(35-13)17-7-9-18(10-8-17)44(38,39)40)34-33-19-11-4-15(12-20(19)45(41,42)43)14-2-5-16(6-3-14)30-24-21(27)23(28)31-26(29)32-24;;/h2-12,22H,1H3,(H,30,31,32)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2