ethyl 5-oxidanyl-2-phenyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 5-oxidanyl-2-phenyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate Openeye Name: ethyl 5-hydroxy-2-phenyl-4-(piperidin-1-ium-1-ylmethyl)benzofuran-3-carboxylate CAS Name: 5-hydroxy-2-phenyl-4-(1-piperidin-1-iumylmethyl)-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-hydroxy-2-phenyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate Traditional Name: 5-hydroxy-2-phenyl-4-(piperidin-1-ium-1-ylmethyl)benzofuran-3-carboxylic acid ethyl ester Formula: C23H26NO4+ MolecularWeight: 380.45684

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+]3CCCCC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+]3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C23H25NO4/c1-2-27-23(26)21-20-17(15-24-13-7-4-8-14-24)18(25)11-12-19(20)28-22(21)16-9-5-3-6-10-16/h3,5-6,9-12,25H,2,4,7-8,13-15H2,1H3/p+1