[4-[(diethylazaniumyl)methyl]-3-ethoxycarbonyl-5-oxidanyl-1-benzofuran-2-yl]methylsulfanylmethyl-diethyl-azanium dichloride

Systemtic Name: [4-[(diethylazaniumyl)methyl]-3-ethoxycarbonyl-5-oxidanyl-1-benzofuran-2-yl]methylsulfanylmethyl-diethyl-azanium dichloride Openeye Name: [4-[(diethylammonio)methyl]-3-ethoxycarbonyl-5-hydroxy-benzofuran-2-yl]methylsulfanylmethyl-diethyl-ammonium dichloride CAS Name: [[4-[(diethylammonio)methyl]-3-ethoxycarbonyl-5-hydroxy-2-benzofuranyl]methylthio]methyl-diethylammonium dichloride IUPAC Name: [4-[(diethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl]methylsulfanylmethyl-diethylazanium dichloride Traditional Name: [[3-carbethoxy-4-[(diethylammonio)methyl]-5-hydroxy-benzofuran-2-yl]methylthio]methyl-diethyl-ammonium dichloride Formula: C22H36Cl2N2O4S MolecularWeight: 495.50324

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CC1=C(C=CC2=C1C(=C(O2)CSC[NH+](CC)CC)C(=O)OCC)O.[Cl-].[Cl-]

Isomeric SMILES

CC[NH+](CC)CC1=C(C=CC2=C1C(=C(O2)CSC[NH+](CC)CC)C(=O)OCC)O.[Cl-].[Cl-]

InChI

InChI=1S/C22H34N2O4S.2ClH/c1-6-23(7-2)13-16-17(25)11-12-18-20(16)21(22(26)27-10-5)19(28-18)14-29-15-24(8-3)9-4;;/h11-12,25H,6-10,13-15H2,1-5H3;2*1H