1,3-benzodioxol-5-ylmethyl-butyl-[4-(4-chloranyl-3-sulfamoyl-phenyl)-3-methyl-4-oxidanyl-1,3-thiazolidin-2-ylidene]azanium bromide

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-butyl-[4-(4-chloranyl-3-sulfamoyl-phenyl)-3-methyl-4-oxidanyl-1,3-thiazolidin-2-ylidene]azanium bromide Openeye Name: 1,3-benzodioxol-5-ylmethyl-butyl-[4-(4-chloro-3-sulfamoyl-phenyl)-4-hydroxy-3-methyl-thiazolidin-2-ylidene]ammonium bromide CAS Name: 1,3-benzodioxol-5-ylmethyl-butyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-2-thiazolidinylidene]ammonium bromide IUPAC Name: 1,3-benzodioxol-5-ylmethyl-butyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium bromide Traditional Name: butyl-[4-(4-chloro-3-sulfamoyl-phenyl)-4-hydroxy-3-methyl-thiazolidin-2-ylidene]-piperonyl-ammonium bromide Formula: C22H27BrClN3O5S2 MolecularWeight: 592.95388

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+](=C1N(C(CS1)(C2=CC(=C(C=C2)Cl)S(=O)(=O)N)O)C)CC3=CC4=C(C=C3)OCO4.[Br-]

Isomeric SMILES

CCCC[N+](=C1N(C(CS1)(C2=CC(=C(C=C2)Cl)S(=O)(=O)N)O)C)CC3=CC4=C(C=C3)OCO4.[Br-]

InChI

InChI=1S/C22H27ClN3O5S2.BrH/c1-3-4-9-26(12-15-5-8-18-19(10-15)31-14-30-18)21-25(2)22(27,13-32-21)16-6-7-17(23)20(11-16)33(24,28)29;/h5-8,10-11,27H,3-4,9,12-14H2,1-2H3,(H2,24,28,29);1H/q+1;/p-1