4-[[3-heptadecyl-5-oxidanylidene-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

Systemtic Name: 4-[[3-heptadecyl-5-oxidanylidene-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: 4-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: 4-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: 4-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: 4-[[3-heptadecyl-5-keto-1-(4-phenoxy-3-sulfo-phenyl)-2-pyrazolin-4-yl]azo]besylate Formula: C38H49N4O8S2- MolecularWeight: 753.94766

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C38H50N4O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34-37(40-39-30-23-26-33(27-24-30)51(44,45)46)38(43)42(41-34)31-25-28-35(36(29-31)52(47,48)49)50-32-20-17-16-18-21-32/h16-18,20-21,23-29,37H,2-15,19,22H2,1H3,(H,44,45,46)(H,47,48,49)/p-1