phenethyl 2-methyl-5-oxidanyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate

Systemtic Name: phenethyl 2-methyl-5-oxidanyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate Openeye Name: phenethyl 5-hydroxy-2-methyl-4-(piperidin-1-ium-1-ylmethyl)benzofuran-3-carboxylate CAS Name: 5-hydroxy-2-methyl-4-(1-piperidin-1-iumylmethyl)-3-benzofurancarboxylic acid phenethyl ester IUPAC Name: phenethyl 5-hydroxy-2-methyl-4-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-carboxylate Traditional Name: 5-hydroxy-2-methyl-4-(piperidin-1-ium-1-ylmethyl)benzofuran-3-carboxylic acid phenethyl ester Formula: C24H28NO4+ MolecularWeight: 394.48342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(O1)C=CC(=C2C[NH+]3CCCCC3)O)C(=O)OCCC4=CC=CC=C4

Isomeric SMILES

CC1=C(C2=C(O1)C=CC(=C2C[NH+]3CCCCC3)O)C(=O)OCCC4=CC=CC=C4

InChI

InChI=1S/C24H27NO4/c1-17-22(24(27)28-15-12-18-8-4-2-5-9-18)23-19(16-25-13-6-3-7-14-25)20(26)10-11-21(23)29-17/h2,4-5,8-11,26H,3,6-7,12-16H2,1H3/p+1