barium(2+); (4E)-3-oxidanylidene-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate

Systemtic Name: barium(2+); (4E)-3-oxidanylidene-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate Openeye Name: barium(2+); (4E)-3-oxo-4-[(1-sulfonato-2-naphthyl)hydrazono]naphthalene-2,7-disulfonate CAS Name: barium(2+); (4E)-3-oxo-4-[(1-sulfonato-2-naphthalenyl)hydrazinylidene]naphthalene-2,7-disulfonate IUPAC Name: barium(2+); (4E)-3-oxo-4-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate Traditional Name: barium(2+); (4E)-3-keto-4-[(1-sulfonato-2-naphthyl)hydrazono]naphthalene-2,7-disulfonate Formula: C40H22Ba3N4O20S6 MolecularWeight: 1482.98848

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Ba+2].[Ba+2].[Ba+2]

Isomeric SMILES

C1=CC=C2C(=C(C=CC2=C1)N/N=C\3/C(=O)C(=CC4=C3C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C(C=CC2=C1)N/N=C\3/C(=O)C(=CC4=C3C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/2C20H14N2O10S3.3Ba/c2*23-19-17(34(27,28)29)10-12-9-13(33(24,25)26)6-7-14(12)18(19)22-21-16-8-5-11-3-1-2-4-15(11)20(16)35(30,31)32;;;/h2*1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;;3*+2/p-6/b2*22-18+;;;