ethyl 4-[[1-ethyl-5-(propanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[1-ethyl-5-(propanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[1-ethyl-5-(propanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[1-ethyl-5-(1-oxopropylamino)-2-benzimidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[1-ethyl-5-(propanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1-ethyl-5-propionamido-benzimidazol-2-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H30N5O3+ MolecularWeight: 388.4839

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=CC2=C(C=C1)N(C(=N2)C[NH+]3CCN(CC3)C(=O)OCC)CC

Isomeric SMILES

CCC(=O)NC1=CC2=C(C=C1)N(C(=N2)C[NH+]3CCN(CC3)C(=O)OCC)CC

InChI

InChI=1S/C20H29N5O3/c1-4-19(26)21-15-7-8-17-16(13-15)22-18(25(17)5-2)14-23-9-11-24(12-10-23)20(27)28-6-3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,21,26)/p+1