3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-(4-chlorophenyl)vinyl]-6-ethoxycarbonyl-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethyl-1-benzimidazol-3-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[6-carbethoxy-2-[(E)-2-(4-chlorophenyl)vinyl]-3-ethyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Formula: C23H26ClN2O5S+ MolecularWeight: 477.98094

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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=CC3=CC=C(C=C3)Cl

Isomeric SMILES

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

InChI

InChI=1S/C23H25ClN2O5S/c1-3-25-20-12-9-18(23(27)31-4-2)16-21(20)26(14-5-15-32(28,29)30)22(25)13-8-17-6-10-19(24)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3/p+1/b13-8+