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

Systemtic Name: ethyl 4-[[5-(butanoylamino)-1-ethyl-benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[5-(butanoylamino)-1-ethyl-benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[1-ethyl-5-(1-oxobutylamino)-2-benzimidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[5-(butanoylamino)-1-ethylbenzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(5-butyramido-1-ethyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N5O3/c1-4-7-20(27)22-16-8-9-18-17(14-16)23-19(26(18)5-2)15-24-10-12-25(13-11-24)21(28)29-6-3/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,22,27)/p+1