methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylamino)benzoate

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylamino)benzoate Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylamino)benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-(1-oxopentylamino)benzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-(pentanoylamino)benzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-(valerylamino)benzoic acid methyl ester Formula: C18H28N3O3+ MolecularWeight: 334.43322

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)C

Isomeric SMILES

CCCCC(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)C

InChI

InChI=1S/C18H27N3O3/c1-4-5-6-17(22)19-15-13-14(18(23)24-3)7-8-16(15)21-11-9-20(2)10-12-21/h7-8,13H,4-6,9-12H2,1-3H3,(H,19,22)/p+1