3-[6-ethoxycarbonyl-3-ethyl-2-[(E)-2-phenylazanylethenyl]benzimidazol-3-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[6-ethoxycarbonyl-3-ethyl-2-[(E)-2-phenylazanylethenyl]benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-anilinovinyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-anilinoethenyl]-6-ethoxycarbonyl-3-ethyl-1-benzimidazol-3-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-anilinoethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-anilinovinyl]-6-carbethoxy-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Formula: C23H28N3O5S+ MolecularWeight: 458.55052

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CCCS(=O)(=O)O)C=CNC3=CC=CC=C3

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CCCS(=O)(=O)O)/C=C/NC3=CC=CC=C3

InChI

InChI=1S/C23H27N3O5S/c1-3-25-20-12-11-18(23(27)31-4-2)17-21(20)26(15-8-16-32(28,29)30)22(25)13-14-24-19-9-6-5-7-10-19/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H,28,29,30)/p+1