3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate

Systemtic Name: 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate Openeye Name: 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzofuran-2-carboxylate CAS Name: 3-[(4-phenyl-1-piperazin-1-iumyl)methyl]-2-benzofurancarboxylate IUPAC Name: 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]coumarilate Formula: C20H20N2O3 MolecularWeight: 336.3844

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(OC3=CC=CC=C32)C(=O)[O-])C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(OC3=CC=CC=C32)C(=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C20H20N2O3/c23-20(24)19-17(16-8-4-5-9-18(16)25-19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24)