3-(azepan-1-ium-1-ylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: 3-(azepan-1-ium-1-ylmethyl)-1-benzofuran-2-carboxylate Openeye Name: 3-(azepan-1-ium-1-ylmethyl)benzofuran-2-carboxylate CAS Name: 3-(1-azepan-1-iumylmethyl)-2-benzofurancarboxylate IUPAC Name: 3-(azepan-1-ium-1-ylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-(azepan-1-ium-1-ylmethyl)coumarilate Formula: C16H19NO3 MolecularWeight: 273.32696

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(OC3=CC=CC=C32)C(=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(OC3=CC=CC=C32)C(=O)[O-]

InChI

InChI=1S/C16H19NO3/c18-16(19)15-13(11-17-9-5-1-2-6-10-17)12-7-3-4-8-14(12)20-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,18,19)