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

Systemtic Name: [3-ethoxycarbonyl-5-oxidanyl-2-[(phenylmethylsulfanyl)methyl]-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride Openeye Name: [2-(benzylsulfanylmethyl)-3-ethoxycarbonyl-5-hydroxy-benzofuran-4-yl]methyl-dimethyl-ammonium chloride CAS Name: [3-ethoxycarbonyl-5-hydroxy-2-[(phenylmethylthio)methyl]-4-benzofuranyl]methyl-dimethylammonium chloride IUPAC Name: [2-(benzylsulfanylmethyl)-3-ethoxycarbonyl-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium chloride Traditional Name: [2-[(benzylthio)methyl]-3-carbethoxy-5-hydroxy-benzofuran-4-yl]methyl-dimethyl-ammonium chloride Formula: C22H26ClNO4S MolecularWeight: 435.96414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)CSCC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)CSCC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C22H25NO4S.ClH/c1-4-26-22(25)21-19(14-28-13-15-8-6-5-7-9-15)27-18-11-10-17(24)16(20(18)21)12-23(2)3;/h5-11,24H,4,12-14H2,1-3H3;1H