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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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