(E)-2-[1-[2-(3-methyl-2H-1,4-benzodioxin-3-yl)-2-oxidanyl-ethyl]-2-oxidanylidene-3H-benzimidazol-1-ium-1-yl]but-2-enedioate

Systemtic Name: (E)-2-[1-[2-(3-methyl-2H-1,4-benzodioxin-3-yl)-2-oxidanyl-ethyl]-2-oxidanylidene-3H-benzimidazol-1-ium-1-yl]but-2-enedioate Openeye Name: (E)-2-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]-2-oxo-3H-benzimidazol-1-ium-1-yl]but-2-enedioate CAS Name: (E)-2-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]-2-oxo-3H-benzimidazol-1-ium-1-yl]-2-butenedioate IUPAC Name: (E)-2-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]-2-oxo-3H-benzimidazol-1-ium-1-yl]but-2-enedioate Traditional Name: (E)-2-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]-2-keto-3H-benzimidazol-1-ium-1-yl]but-2-enedioate Formula: C22H19N2O8- MolecularWeight: 439.39486

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Descriptors Computed from Structure

Canonical SMILES:

CC1(COC2=CC=CC=C2O1)C(C[N+]3(C4=CC=CC=C4NC3=O)C(=CC(=O)[O-])C(=O)[O-])O

Isomeric SMILES

CC1(COC2=CC=CC=C2O1)C(C[N+]3(C4=CC=CC=C4NC3=O)/C(=C/C(=O)[O-])/C(=O)[O-])O

InChI

InChI=1S/C22H20N2O8/c1-22(12-31-16-8-4-5-9-17(16)32-22)18(25)11-24(15(20(28)29)10-19(26)27)14-7-3-2-6-13(14)23-21(24)30/h2-10,18,25H,11-12H2,1H3,(H2-,23,26,27,28,29,30)/p-1/b15-10+