4-[[5-[[4-chloranyl-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[5-[[4-chloranyl-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: 4-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: 4-[5-[[4-chloro-6-(4-sulfoanilino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]azo-5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C25H18ClN9O12S3 MolecularWeight: 768.11152

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H18ClN9O12S3/c26-23-29-24(27-12-1-6-15(7-2-12)48(39,40)41)31-25(30-23)28-13-3-10-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-4-8-16(9-5-14)49(42,43)44/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)