4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-5-oxidanylidene-1-(4-sulfophenyl)pyrazole-3-carboxylic acid; sodium

Systemtic Name: 4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-5-oxidanylidene-1-(4-sulfophenyl)pyrazole-3-carboxylic acid; sodium Openeye Name: 4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid; sodium CAS Name: 4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-5-oxo-1-(4-sulfophenyl)-3-pyrazolecarboxylic acid; sodium IUPAC Name: 4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid; sodium Traditional Name: 4-[4-[bis(2-cyanoethyl)amino]benzylidene]-5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid; sodium Formula: C23H19N5NaO6S MolecularWeight: 516.48163

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)N(CCC#N)CCC#N.[Na]

Isomeric SMILES

C1=CC(=CC=C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)N(CCC#N)CCC#N.[Na]

InChI

InChI=1S/C23H19N5O6S.Na/c24-11-1-13-27(14-2-12-25)17-5-3-16(4-6-17)15-20-21(23(30)31)26-28(22(20)29)18-7-9-19(10-8-18)35(32,33)34;/h3-10,15H,1-2,13-14H2,(H,30,31)(H,32,33,34);