sodium; 3-[(4-azanyl-5-methoxy-2-methyl-phenyl)diazenyl]benzenesulfonate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

Systemtic Name: sodium; 3-[(4-azanyl-5-methoxy-2-methyl-phenyl)diazenyl]benzenesulfonate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfo-phenyl)ethenyl]benzenesulfonic acid Openeye Name: sodium; 3-(4-amino-5-methoxy-2-methyl-phenyl)azobenzenesulfonate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfo-phenyl)vinyl]benzenesulfonic acid CAS Name: sodium; 3-(4-amino-5-methoxy-2-methylphenyl)azobenzenesulfonate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name: sodium; 3-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid Traditional Name: sodium; 3-(4-amino-5-methoxy-2-methyl-phenyl)azobesylate; 5-nitro-2-[(E)-2-(4-nitro-2-sulfo-phenyl)vinyl]besylic acid Formula: C28H24N5NaO14S3 MolecularWeight: 773.70003

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)[O-])OC)N.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O.[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)[O-])OC)N.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O.[Na+]

InChI

InChI=1S/C14H15N3O4S.C14H10N2O10S2.Na/c1-9-6-12(15)14(21-2)8-13(9)17-16-10-4-3-5-11(7-10)22(18,19)20;17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;/h3-8H,15H2,1-2H3,(H,18,19,20);1-8H,(H,21,22,23)(H,24,25,26);/q;;+1/p-1/b;2-1+;