calcium; barium(2+); (4E)-3-oxidanylidene-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2-carboxylate

Systemtic Name: calcium; barium(2+); (4E)-3-oxidanylidene-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2-carboxylate Openeye Name: calcium; barium(2+); (4E)-3-oxo-4-[(1-sulfonato-2-naphthyl)hydrazono]naphthalene-2-carboxylate CAS Name: calcium; barium(2+); (4E)-3-oxo-4-[(1-sulfonato-2-naphthalenyl)hydrazinylidene]-2-naphthalenecarboxylate IUPAC Name: calcium; barium(2+); (4E)-3-oxo-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2-carboxylate Traditional Name: calcium; barium(2+); (4E)-3-keto-4-[(1-sulfonato-2-naphthyl)hydrazono]-2-naphthoate Formula: C42H24BaCaN4O12S2 MolecularWeight: 1018.19456

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C4=CC=CC=C4C=C(C3=O)C(=O)[O-].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C4=CC=CC=C4C=C(C3=O)C(=O)[O-].[Ca+2].[Ba+2]

Isomeric SMILES

C1=CC=C2C(=C(C=CC2=C1)N/N=C\3/C(=O)C(=CC4=CC=CC=C34)C(=O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C(C=CC2=C1)N/N=C\3/C(=O)C(=CC4=CC=CC=C34)C(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ba+2]

InChI

InChI=1S/2C21H14N2O6S.Ba.Ca/c2*24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;;/h2*1-11,22H,(H,25,26)(H,27,28,29);;/q;;2*+2/p-4/b2*23-18+;;