butyl 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzoate Openeye Name: butyl 4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid butyl ester Formula: C22H30N4O3+2 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C22H28N4O3/c1-2-3-16-29-22(28)18-7-9-19(10-8-18)24-21(27)17-25-12-14-26(15-13-25)20-6-4-5-11-23-20/h4-11H,2-3,12-17H2,1H3,(H,24,27)/p+2