3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1-benzofuran-2-carboxylate Openeye Name: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzofuran-2-carboxylate CAS Name: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-2-benzofurancarboxylate IUPAC Name: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)coumarilate Formula: C20H19NO3 MolecularWeight: 321.36976

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(OC2=C1C=C(C=C2)C[NH+]3CCC4=CC=CC=C4C3)C(=O)[O-]

Isomeric SMILES

CC1=C(OC2=C1C=C(C=C2)C[NH+]3CCC4=CC=CC=C4C3)C(=O)[O-]

InChI

InChI=1S/C20H19NO3/c1-13-17-10-14(6-7-18(17)24-19(13)20(22)23)11-21-9-8-15-4-2-3-5-16(15)12-21/h2-7,10H,8-9,11-12H2,1H3,(H,22,23)