barium(2+); 2-[(2E)-2-(2-oxidanylidene-3,6-disulfonato-naphthalen-1-ylidene)hydrazinyl]benzoate

Systemtic Name: barium(2+); 2-[(2E)-2-(2-oxidanylidene-3,6-disulfonato-naphthalen-1-ylidene)hydrazinyl]benzoate Openeye Name: barium(2+); 2-[(2E)-2-(2-oxo-3,6-disulfonato-1-naphthylidene)hydrazino]benzoate CAS Name: barium(2+); 2-[(2E)-2-(2-oxo-3,6-disulfonato-1-naphthalenylidene)hydrazinyl]benzoate IUPAC Name: barium(2+); 2-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]benzoate Traditional Name: barium(2+); 2-[(N'E)-N'-(2-keto-3,6-disulfonato-1-naphthylidene)hydrazino]benzoate Formula: C34H18Ba3N4O18S4 MolecularWeight: 1310.76372

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C17H12N2O9S2.3Ba/c2*20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;;/h2*1-8,18H,(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;;3*+2/p-6/b2*19-15+;;;