6-azaniumylidene-3-[bis(4-azanyl-3-sulfo-phenyl)methylidene]cyclohexa-1,4-diene-1-sulfonate

Systemtic Name: 6-azaniumylidene-3-[bis(4-azanyl-3-sulfo-phenyl)methylidene]cyclohexa-1,4-diene-1-sulfonate Openeye Name: 6-azaniumylidene-3-[bis(4-amino-3-sulfo-phenyl)methylene]cyclohexa-1,4-diene-1-sulfonate CAS Name: 3-[bis(4-amino-3-sulfophenyl)methylidene]-6-iminio-1-cyclohexa-1,4-dienesulfonate IUPAC Name: 6-azaniumylidene-3-[bis(4-amino-3-sulfophenyl)methylidene]cyclohexa-1,4-diene-1-sulfonate Traditional Name: 3-[bis(4-amino-3-sulfo-phenyl)methylene]-6-iminio-cyclohexa-1,4-diene-1-sulfonate Formula: C19H17N3O9S3 MolecularWeight: 527.54798

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=C2C=CC(=[NH2+])C(=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O)N

Isomeric SMILES

C1=CC(=C(C=C1C(=C2C=CC(=[NH2+])C(=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C19H17N3O9S3/c20-13-4-1-10(7-16(13)32(23,24)25)19(11-2-5-14(21)17(8-11)33(26,27)28)12-3-6-15(22)18(9-12)34(29,30)31/h1-9,20H,21-22H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)