ethyl 1-ethyl-3-[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl]-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 1-ethyl-3-[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl]-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 1-ethyl-3-[(1S)-2-(4-ethylanilino)-1-methyl-2-oxo-ethyl]-2-methyl-benzimidazol-1-ium-5-carboxylate CAS Name: 1-ethyl-3-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-ethyl-3-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 1-ethyl-3-[(1S)-2-(4-ethylanilino)-2-keto-1-methyl-ethyl]-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C24H30N3O3+ MolecularWeight: 408.5133

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)N2C(=[N+](C3=C2C=C(C=C3)C(=O)OCC)CC)C

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)N2C(=[N+](C3=C2C=C(C=C3)C(=O)OCC)CC)C

InChI

InChI=1S/C24H29N3O3/c1-6-18-9-12-20(13-10-18)25-23(28)16(4)27-17(5)26(7-2)21-14-11-19(15-22(21)27)24(29)30-8-3/h9-16H,6-8H2,1-5H3/p+1/t16-/m0/s1