calcium 6-azanylidene-3-[(4-azanyl-3-sulfonato-phenyl)-(4-azanyl-3-sulfo-phenyl)methylidene]-5-methyl-cyclohexa-1,4-diene-1-sulfonate

Systemtic Name: calcium 6-azanylidene-3-[(4-azanyl-3-sulfonato-phenyl)-(4-azanyl-3-sulfo-phenyl)methylidene]-5-methyl-cyclohexa-1,4-diene-1-sulfonate Openeye Name: calcium 3-[(4-amino-3-sulfonato-phenyl)-(4-amino-3-sulfo-phenyl)methylene]-6-imino-5-methyl-cyclohexa-1,4-diene-1-sulfonate CAS Name: calcium 3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methyl-1-cyclohexa-1,4-dienesulfonate IUPAC Name: calcium 3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate Traditional Name: calcium 3-[(4-amino-3-sulfonato-phenyl)-(4-amino-3-sulfo-phenyl)methylene]-6-imino-5-methyl-cyclohexa-1,4-diene-1-sulfonate Formula: C20H17CaN3O9S3 MolecularWeight: 579.63668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C20H19N3O9S3.Ca/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+2/p-2