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

Systemtic Name: 5-(azepan-1-ium-1-ylmethyl)-3-methyl-1-benzofuran-2-carboxylate Openeye Name: 5-(azepan-1-ium-1-ylmethyl)-3-methyl-benzofuran-2-carboxylate CAS Name: 5-(1-azepan-1-iumylmethyl)-3-methyl-2-benzofurancarboxylate IUPAC Name: 5-(azepan-1-ium-1-ylmethyl)-3-methyl-1-benzofuran-2-carboxylate Traditional Name: 5-(azepan-1-ium-1-ylmethyl)-3-methyl-coumarilate Formula: C17H21NO3 MolecularWeight: 287.35354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(OC2=C1C=C(C=C2)C[NH+]3CCCCCC3)C(=O)[O-]

Isomeric SMILES

CC1=C(OC2=C1C=C(C=C2)C[NH+]3CCCCCC3)C(=O)[O-]

InChI

InChI=1S/C17H21NO3/c1-12-14-10-13(11-18-8-4-2-3-5-9-18)6-7-15(14)21-16(12)17(19)20/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)