2,5-bis(chloranyl)-4-[4-[[5-[[4-chloranyl-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 2,5-bis(chloranyl)-4-[4-[[5-[[4-chloranyl-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 2,5-dichloro-4-[4-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 2,5-dichloro-4-[4-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 2,5-dichloro-4-[4-[5-[[4-chloro-6-(4-sulfoanilino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]azo-5-keto-3-methyl-2-pyrazolin-1-yl]besylic acid Formula: C25H18Cl3N9O10S3 MolecularWeight: 807.01872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)S(=O)(=O)O)Cl)S(=O)(=O)O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)S(=O)(=O)O)Cl)S(=O)(=O)O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)