2,5-bis[[4-[[3-methyl-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]carbonylamino]benzenesulfonic acid

Systemtic Name: 2,5-bis[[4-[[3-methyl-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]carbonylamino]benzenesulfonic acid Openeye Name: 2,5-bis[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]benzoyl]amino]benzenesulfonic acid CAS Name: 2,5-bis[[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]phenyl]-oxomethyl]amino]benzenesulfonic acid IUPAC Name: 2,5-bis[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]benzenesulfonic acid Traditional Name: 2,5-bis[[4-[[5-keto-3-methyl-1-(4-sulfophenyl)-2-pyrazolin-4-yl]azo]benzoyl]amino]besylic acid Formula: C40H32N10O13S3 MolecularWeight: 956.93628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O)C7=CC=C(C=C7)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O)C7=CC=C(C=C7)S(=O)(=O)O

InChI

InChI=1S/C40H32N10O13S3/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)