sodium 4-[(4E)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate

Systemtic Name: sodium 4-[(4E)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate Openeye Name: sodium 4-[(4E)-4-[(4-dimethylaminophenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonate CAS Name: sodium 4-[(4E)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzenesulfonate IUPAC Name: sodium 4-[(4E)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate Traditional Name: sodium 4-[(4E)-4-[4-(dimethylamino)benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]besylate Formula: C19H18N3NaO4S MolecularWeight: 407.41869

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C19H19N3O4S.Na/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26;/h4-12H,1-3H3,(H,24,25,26);/q;+1/p-1/b18-12+;