ethyl 4-[4-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoylamino]benzoate

Systemtic Name: ethyl 4-[4-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoylamino]benzoate Openeye Name: ethyl 4-[4-(4-benzylpiperazine-1,4-diium-1-yl)butanoylamino]benzoate CAS Name: 4-[[1-oxo-4-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]butyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-(4-benzylpiperazine-1,4-diium-1-yl)butanoylamino]benzoate Traditional Name: 4-[4-(4-benzylpiperazine-1,4-diium-1-yl)butanoylamino]benzoic acid ethyl ester Formula: C24H33N3O3+2 MolecularWeight: 411.53712

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C24H31N3O3/c1-2-30-24(29)21-10-12-22(13-11-21)25-23(28)9-6-14-26-15-17-27(18-16-26)19-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3,(H,25,28)/p+2