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

Systemtic Name: 3-[[3-heptadecyl-5-oxidanylidene-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid Openeye Name: 3-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]azo]benzoic acid CAS Name: 3-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]azo]benzoic acid IUPAC Name: 3-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid Traditional Name: 3-[[3-heptadecyl-5-keto-1-(4-phenoxy-3-sulfo-phenyl)-2-pyrazolin-4-yl]azo]benzoic acid Formula: C39H50N4O7S MolecularWeight: 718.9019

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C39H50N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-34-37(41-40-31-22-20-21-30(28-31)39(45)46)38(44)43(42-34)32-26-27-35(36(29-32)51(47,48)49)50-33-23-17-16-18-24-33/h16-18,20-24,26-29,37H,2-15,19,25H2,1H3,(H,45,46)(H,47,48,49)