barium(2+); (4Z)-4-[(4-chloranyl-3-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2,7-disulfonate

Systemtic Name: barium(2+); (4Z)-4-[(4-chloranyl-3-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2,7-disulfonate Openeye Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2,7-disulfonate CAS Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate IUPAC Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate Traditional Name: barium(2+); (4Z)-4-[(4-chloro-3-sulfonato-phenyl)hydrazono]-3-keto-naphthalene-2,7-disulfonate Formula: C32H16Ba3Cl2N4O20S6 MolecularWeight: 1451.76124

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.C1=CC(=C(C=C1NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Ba+2].[Ba+2].[Ba+2]

Isomeric SMILES

C1=CC(=C(C=C1N/N=C/2\C(=O)C(=CC3=C2C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.C1=CC(=C(C=C1N/N=C/2\C(=O)C(=CC3=C2C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/2C16H11ClN2O10S3.3Ba/c2*17-12-4-1-9(7-13(12)31(24,25)26)18-19-15-11-3-2-10(30(21,22)23)5-8(11)6-14(16(15)20)32(27,28)29;;;/h2*1-7,18H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;;3*+2/p-6/b2*19-15-;;;