3-[[3-(octadecanoylamino)-5-oxidanylidene-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid

Systemtic Name: 3-[[3-(octadecanoylamino)-5-oxidanylidene-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid Openeye Name: 3-[[3-(octadecanoylamino)-5-oxo-1-(4-phenoxy-3-sulfo-phenyl)-4H-pyrazol-4-yl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid CAS Name: 6-oxo-3-[[5-oxo-3-(1-oxooctadecylamino)-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid IUPAC Name: 3-[[3-(octadecanoylamino)-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid Traditional Name: 6-keto-3-[[5-keto-1-(4-phenoxy-3-sulfo-phenyl)-3-stearamido-2-pyrazolin-4-yl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid Formula: C40H51N5O9S MolecularWeight: 777.92604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1NN=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1NN=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C40H51N5O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(47)41-38-37(43-42-29-23-25-33(46)32(27-29)40(49)50)39(48)45(44-38)30-24-26-34(35(28-30)55(51,52)53)54-31-20-17-16-18-21-31/h16-18,20-21,23-28,37,43H,2-15,19,22H2,1H3,(H,49,50)(H,41,44,47)(H,51,52,53)