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

Systemtic Name: ethyl 4-[[5-(propanoylamino)-1-propyl-benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[5-(propanoylamino)-1-propyl-benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[5-(1-oxopropylamino)-1-propyl-2-benzimidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[5-(propanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(5-propionamido-1-propyl-benzimidazol-2-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H32N5O3+ MolecularWeight: 402.51048

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C=C(C=C2)NC(=O)CC)N=C1C[NH+]3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCCN1C2=C(C=C(C=C2)NC(=O)CC)N=C1C[NH+]3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C21H31N5O3/c1-4-9-26-18-8-7-16(22-20(27)5-2)14-17(18)23-19(26)15-24-10-12-25(13-11-24)21(28)29-6-3/h7-8,14H,4-6,9-13,15H2,1-3H3,(H,22,27)/p+1