trisodium 2,5-bis(chloranyl)-4-[4-[[5-[[4-chloranyl-6-[(2-methyl-4-sulfonato-phenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: trisodium 2,5-bis(chloranyl)-4-[4-[[5-[[4-chloranyl-6-[(2-methyl-4-sulfonato-phenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: trisodium 2,5-dichloro-4-[4-[5-[[4-chloro-6-(2-methyl-4-sulfonato-anilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: trisodium 2,5-dichloro-4-[4-[5-[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: trisodium 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: trisodium 2,5-dichloro-4-[4-[5-[[4-chloro-6-(2-methyl-4-sulfonato-anilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]azo-5-keto-3-methyl-2-pyrazolin-1-yl]besylate Formula: C26H17Cl3N9Na3O10S3 MolecularWeight: 886.99079

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)[O-])N=NC4C(=NN(C4=O)C5=CC(=C(C=C5Cl)S(=O)(=O)[O-])Cl)C)Cl.[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)[O-])N=NC4C(=NN(C4=O)C5=CC(=C(C=C5Cl)S(=O)(=O)[O-])Cl)C)Cl.[Na+].[Na+].[Na+]

InChI

InChI=1S/C26H20Cl3N9O10S3.3Na/c1-11-7-14(49(40,41)42)4-5-17(11)31-26-33-24(29)32-25(34-26)30-13-3-6-20(50(43,44)45)18(8-13)35-36-22-12(2)37-38(23(22)39)19-9-16(28)21(10-15(19)27)51(46,47)48;;;/h3-10,22H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34);;;/q;3*+1/p-3