2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonylbenzoate

Systemtic Name: 2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonylbenzoate Openeye Name: 2-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate CAS Name: 2-[oxo-[4-(4-pyridin-1-iumyl)-1-piperazinyl]methyl]benzoate IUPAC Name: 2-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate Traditional Name: 2-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate Formula: C17H17N3O3 MolecularWeight: 311.33518

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=[NH+]C=C2)C(=O)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=[NH+]C=C2)C(=O)C3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C17H17N3O3/c21-16(14-3-1-2-4-15(14)17(22)23)20-11-9-19(10-12-20)13-5-7-18-8-6-13/h1-8H,9-12H2,(H,22,23)