3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate

Systemtic Name: 3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate Openeye Name: 3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate CAS Name: 3-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]sulfonyl]benzoate IUPAC Name: 3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 3-(4-pyridin-1-ium-2-ylpiperazino)sulfonylbenzoate Formula: C16H17N3O4S MolecularWeight: 347.38888

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)S(=O)(=O)C3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)S(=O)(=O)C3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C16H17N3O4S/c20-16(21)13-4-3-5-14(12-13)24(22,23)19-10-8-18(9-11-19)15-6-1-2-7-17-15/h1-7,12H,8-11H2,(H,20,21)