4-[4-(2-thiophen-2-ylethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: 4-[4-(2-thiophen-2-ylethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: 4-[4-[2-(2-thienyl)ethyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-(2-thiophen-2-ylethyl)-1-piperazin-4-iumyl]benzoate IUPAC Name: 4-[4-(2-thiophen-2-ylethyl)piperazin-4-ium-1-yl]benzoate Traditional Name: 4-[4-[2-(2-thienyl)ethyl]piperazin-4-ium-1-yl]benzoate Formula: C17H20N2O2S MolecularWeight: 316.4179

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC2=CC=CS2)C3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCC2=CC=CS2)C3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C17H20N2O2S/c20-17(21)14-3-5-15(6-4-14)19-11-9-18(10-12-19)8-7-16-2-1-13-22-16/h1-6,13H,7-12H2,(H,20,21)