4-chloranyl-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: 4-chloranyl-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: 4-chloro-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: 4-chloro-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: 4-chloro-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: 4-chloro-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: C40H50ClN5O9S MolecularWeight: 812.3711

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1NN=C2C=C(C(=O)C=C2Cl)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=C(C(=O)C=C2Cl)C(=O)O)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C40H50ClN5O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(48)42-38-37(44-43-32-26-30(40(50)51)33(47)27-31(32)41)39(49)46(45-38)28-23-24-34(35(25-28)56(52,53)54)55-29-20-17-16-18-21-29/h16-18,20-21,23-27,37,44H,2-15,19,22H2,1H3,(H,50,51)(H,42,45,48)(H,52,53,54)