ethyl 1-ethyl-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 1-ethyl-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 1-ethyl-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium-5-carboxylate CAS Name: 1-ethyl-2-methyl-3-[(4-nitrophenyl)methyl]-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-ethyl-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium-5-carboxylate Traditional Name: 1-ethyl-2-methyl-3-(4-nitrobenzyl)benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C20H22N3O4+ MolecularWeight: 368.40638

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C20H22N3O4/c1-4-21-14(3)22(13-15-6-9-17(10-7-15)23(25)26)19-12-16(8-11-18(19)21)20(24)27-5-2/h6-12H,4-5,13H2,1-3H3/q+1