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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+]3CCCCCC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+]3CCCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C24H27NO4/c1-2-28-24(27)22-21-18(16-25-14-8-3-4-9-15-25)19(26)12-13-20(21)29-23(22)17-10-6-5-7-11-17/h5-7,10-13,26H,2-4,8-9,14-16H2,1H3/p+1