methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate

Systemtic Name: methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate Openeye Name: methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate CAS Name: 4-[(E)-[4-(2-pyridin-1-iumyl)-1-piperazinyl]iminomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate Traditional Name: 4-[(E)-(4-pyridin-1-ium-2-ylpiperazino)iminomethyl]benzoic acid methyl ester Formula: C18H21N4O2+ MolecularWeight: 325.38494

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C=NN2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)/C=N/N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H20N4O2/c1-24-18(23)16-7-5-15(6-8-16)14-20-22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9,14H,10-13H2,1H3/p+1/b20-14+