2-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: 2-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: 2-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzoate CAS Name: 2-[4-(3-pyridinylmethyl)-1-piperazin-4-iumyl]benzoate IUPAC Name: 2-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzoate Traditional Name: 2-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzoate Formula: C17H19N3O2 MolecularWeight: 297.35166

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CN=CC=C2)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CN=CC=C2)C3=CC=CC=C3C(=O)[O-]

InChI

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