5-azanyl-2-[(E)-2-[4-(3-methyl-5-oxidanylidene-4H-pyrazol-1-yl)-2-sulfo-phenyl]ethenyl]benzenesulfonic acid

Systemtic Name: 5-azanyl-2-[(E)-2-[4-(3-methyl-5-oxidanylidene-4H-pyrazol-1-yl)-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-amino-2-[(E)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-amino-2-[(E)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-amino-2-[(E)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-amino-2-[(E)-2-[4-(5-keto-3-methyl-2-pyrazolin-1-yl)-2-sulfo-phenyl]vinyl]besylic acid Formula: C18H17N3O7S2 MolecularWeight: 451.47348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1)C2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O7S2/c1-11-8-18(22)21(20-11)15-7-5-13(17(10-15)30(26,27)28)3-2-12-4-6-14(19)9-16(12)29(23,24)25/h2-7,9-10H,8,19H2,1H3,(H,23,24,25)(H,26,27,28)/b3-2+