5-[[(4E)-4-[(2-octadecoxyphenyl)hydrazinylidene]-5-oxidanylidene-1-phenyl-pyrazol-3-yl]carbamoyl]benzene-1,3-disulfonic acid

Systemtic Name: 5-[[(4E)-4-[(2-octadecoxyphenyl)hydrazinylidene]-5-oxidanylidene-1-phenyl-pyrazol-3-yl]carbamoyl]benzene-1,3-disulfonic acid Openeye Name: 5-[[(4E)-4-[(2-octadecoxyphenyl)hydrazono]-5-oxo-1-phenyl-pyrazol-3-yl]carbamoyl]benzene-1,3-disulfonic acid CAS Name: 5-[[[(4E)-4-[(2-octadecoxyphenyl)hydrazinylidene]-5-oxo-1-phenyl-3-pyrazolyl]amino]-oxomethyl]benzene-1,3-disulfonic acid IUPAC Name: 5-[[(4E)-4-[(2-octadecoxyphenyl)hydrazinylidene]-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]benzene-1,3-disulfonic acid Traditional Name: 5-[[(4E)-5-keto-1-phenyl-4-[(2-stearyloxyphenyl)hydrazono]-2-pyrazolin-3-yl]carbamoyl]benzene-1,3-disulfonic acid Formula: C40H53N5O9S2 MolecularWeight: 812.00692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)NC(=O)C4=CC(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1N/N=C/2\C(=NN(C2=O)C3=CC=CC=C3)NC(=O)C4=CC(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C40H53N5O9S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-54-36-26-21-20-25-35(36)42-43-37-38(44-45(40(37)47)32-23-18-17-19-24-32)41-39(46)31-28-33(55(48,49)50)30-34(29-31)56(51,52)53/h17-21,23-26,28-30,42H,2-16,22,27H2,1H3,(H,41,44,46)(H,48,49,50)(H,51,52,53)/b43-37+