3-[[4-[5-[[2-acetamido-4-[(4-chlorophenyl)-(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyano-3-methyl-pyrazol-1-yl]-3,5-bis(chloranyl)phenyl]sulfonylamino]benzenesulfonic acid

Systemtic Name: 3-[[4-[5-[[2-acetamido-4-[(4-chlorophenyl)-(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyano-3-methyl-pyrazol-1-yl]-3,5-bis(chloranyl)phenyl]sulfonylamino]benzenesulfonic acid Openeye Name: 3-[[4-[5-[2-acetamido-4-[4-chloro-N-(4-sulfobutyl)anilino]phenyl]azo-4-cyano-3-methyl-pyrazol-1-yl]-3,5-dichloro-phenyl]sulfonylamino]benzenesulfonic acid CAS Name: 3-[[4-[5-[2-acetamido-4-[4-chloro-N-(4-sulfobutyl)anilino]phenyl]azo-4-cyano-3-methyl-1-pyrazolyl]-3,5-dichlorophenyl]sulfonylamino]benzenesulfonic acid IUPAC Name: 3-[[4-[5-[[2-acetamido-4-[4-chloro-N-(4-sulfobutyl)anilino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-3,5-dichlorophenyl]sulfonylamino]benzenesulfonic acid Traditional Name: 3-[[4-[5-[2-acetamido-4-[4-chloro-N-(4-sulfobutyl)anilino]phenyl]azo-4-cyano-3-methyl-pyrazol-1-yl]-3,5-dichloro-phenyl]sulfonylamino]besylic acid Formula: C35H31Cl3N8O9S3 MolecularWeight: 910.22284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCCS(=O)(=O)O)C3=CC=C(C=C3)Cl)NC(=O)C)C4=C(C=C(C=C4Cl)S(=O)(=O)NC5=CC(=CC=C5)S(=O)(=O)O)Cl

Isomeric SMILES

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCCS(=O)(=O)O)C3=CC=C(C=C3)Cl)NC(=O)C)C4=C(C=C(C=C4Cl)S(=O)(=O)NC5=CC(=CC=C5)S(=O)(=O)O)Cl

InChI

InChI=1S/C35H31Cl3N8O9S3/c1-21-29(20-39)35(46(43-21)34-30(37)18-28(19-31(34)38)57(51,52)44-24-6-5-7-27(16-24)58(53,54)55)42-41-32-13-12-26(17-33(32)40-22(2)47)45(14-3-4-15-56(48,49)50)25-10-8-23(36)9-11-25/h5-13,16-19,44H,3-4,14-15H2,1-2H3,(H,40,47)(H,48,49,50)(H,53,54,55)