trisodium; azane; 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate; 5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium; azane; 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate; 5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate Openeye Name: trisodium; ammonia; 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate; 5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate CAS Name: trisodium; ammonia; 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]ammonio]methyl]benzenesulfonate; 5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate IUPAC Name: trisodium; azane; 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate; 5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate Traditional Name: trisodium; ammonia; 3-[[ethyl-[4-[[4-[ethyl-(3-sulfobenzyl)amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]besylate; 5-keto-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-2-pyrazoline-3-carboxylate Formula: C53H51N8Na3O18S5 MolecularWeight: 1317.30915

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].N.N.[Na+].[Na+].[Na+]

Isomeric SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].N.N.[Na+].[Na+].[Na+]

InChI

InChI=1S/C37H36N2O9S3.C16H12N4O9S2.2H3N.3Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);2*1H3;;;/q;;;;3*+1/p-3