barium(2+); (4E)-4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2,7-disulfonate

Systemtic Name: barium(2+); (4E)-4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2,7-disulfonate Openeye Name: barium(2+); (4E)-4-[(5-chloro-4-methyl-2-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2,7-disulfonate CAS Name: barium(2+); (4E)-4-[(5-chloro-4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate IUPAC Name: barium(2+); (4E)-4-[(5-chloro-4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonate Traditional Name: barium(2+); (4E)-4-[(5-chloro-4-methyl-2-sulfonato-phenyl)hydrazono]-3-keto-naphthalene-2,7-disulfonate Formula: C34H20Ba3Cl2N4O20S6 MolecularWeight: 1479.8144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-].CC1=CC(=C(C=C1Cl)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ba+2].[Ba+2].[Ba+2]

Isomeric SMILES

CC1=CC(=C(C=C1Cl)N/N=C\2/C(=O)C(=CC3=C2C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].CC1=CC(=C(C=C1Cl)N/N=C\2/C(=O)C(=CC3=C2C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/2C17H13ClN2O10S3.3Ba/c2*1-8-4-14(32(25,26)27)13(7-12(8)18)19-20-16-11-3-2-10(31(22,23)24)5-9(11)6-15(17(16)21)33(28,29)30;;;/h2*2-7,19H,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;;3*+2/p-6/b2*20-16+;;;