calcium (4E)-4-[(4-methyl-2-sulfo-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate

Systemtic Name: calcium (4E)-4-[(4-methyl-2-sulfo-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate Openeye Name: calcium (4E)-4-[(4-methyl-2-sulfo-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate CAS Name: calcium (4E)-4-[(4-methyl-2-sulfophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate IUPAC Name: calcium (4E)-4-[(4-methyl-2-sulfophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate Traditional Name: calcium (4E)-3-keto-4-[(4-methyl-2-sulfo-phenyl)hydrazono]-2-naphthoate Formula: C36H26CaN4O12S2 MolecularWeight: 810.81924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)O.CC1=CC(=C(C=C1)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)O.[Ca+2]

Isomeric SMILES

CC1=CC(=C(C=C1)N/N=C\2/C(=O)C(=CC3=CC=CC=C23)C(=O)[O-])S(=O)(=O)O.CC1=CC(=C(C=C1)N/N=C\2/C(=O)C(=CC3=CC=CC=C23)C(=O)[O-])S(=O)(=O)O.[Ca+2]

InChI

InChI=1S/2C18H14N2O6S.Ca/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2*2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;;+2/p-2/b2*20-16+;