[6-bromanyl-3-ethoxycarbonyl-5-oxidanyl-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride

Systemtic Name: [6-bromanyl-3-ethoxycarbonyl-5-oxidanyl-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride Openeye Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-2-(phenylsulfanylmethyl)benzofuran-4-yl]methyl-dimethyl-ammonium chloride CAS Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-2-[(phenylthio)methyl]-4-benzofuranyl]methyl-dimethylammonium chloride IUPAC Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]methyl-dimethylazanium chloride Traditional Name: [6-bromo-3-carbethoxy-5-hydroxy-2-[(phenylthio)methyl]benzofuran-4-yl]methyl-dimethyl-ammonium chloride Formula: C21H23BrClNO4S MolecularWeight: 500.83362

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+](C)C)O)Br)CSC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+](C)C)O)Br)CSC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C21H22BrNO4S.ClH/c1-4-26-21(25)19-17(12-28-13-8-6-5-7-9-13)27-16-10-15(22)20(24)14(18(16)19)11-23(2)3;/h5-10,24H,4,11-12H2,1-3H3;1H