propyl 4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: propyl 4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: propyl 4-[[2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid propyl ester IUPAC Name: propyl 4-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetyl]amino]benzoic acid propyl ester Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=N3

Isomeric SMILES

CCCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)CC3=CC=CC=N3

InChI

InChI=1S/C22H28N4O3/c1-2-15-29-22(28)18-6-8-19(9-7-18)24-21(27)17-26-13-11-25(12-14-26)16-20-5-3-4-10-23-20/h3-10H,2,11-17H2,1H3,(H,24,27)/p+1