3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]benzoate

Systemtic Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]benzoate Openeye Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]benzoate CAS Name: 3-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]benzoate IUPAC Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]benzoate Traditional Name: 3-[(4-pyridin-1-ium-2-ylpiperazino)methyl]benzoate Formula: C17H19N3O2 MolecularWeight: 297.35166

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC(=C2)C(=O)[O-])C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CCN1CC2=CC=CC(=C2)C(=O)[O-])C3=CC=CC=[NH+]3

InChI

InChI=1S/C17H19N3O2/c21-17(22)15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11,13H2,(H,21,22)