5-[2-[(4Z)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]-4-sulfo-phenyl]sulfonyl-2-oxidanyl-benzoic acid

Systemtic Name: 5-[2-[(4Z)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]-4-sulfo-phenyl]sulfonyl-2-oxidanyl-benzoic acid Openeye Name: 5-[2-[(4Z)-4-[(4-dimethylaminophenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]-4-sulfo-phenyl]sulfonyl-2-hydroxy-benzoic acid CAS Name: 5-[2-[(4Z)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]-4-sulfophenyl]sulfonyl-2-hydroxybenzoic acid IUPAC Name: 5-[2-[(4Z)-4-[(4-dimethylaminophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-sulfophenyl]sulfonyl-2-hydroxybenzoic acid Traditional Name: 5-[2-[(4Z)-4-[4-(dimethylamino)benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]-4-sulfo-phenyl]sulfonyl-2-hydroxy-benzoic acid Formula: C26H23N3O9S2 MolecularWeight: 585.60552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O

Isomeric SMILES

CC\1=NN(C(=O)/C1=C\C2=CC=C(C=C2)N(C)C)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O

InChI

InChI=1S/C26H23N3O9S2/c1-15-20(12-16-4-6-17(7-5-16)28(2)3)25(31)29(27-15)22-14-19(40(36,37)38)9-11-24(22)39(34,35)18-8-10-23(30)21(13-18)26(32)33/h4-14,30H,1-3H3,(H,32,33)(H,36,37,38)/b20-12-