tert-butyl 4-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[(4E)-4-(1,3-benzodioxol-5-ylmethylene)-5-oxo-2-thioxo-imidazolidin-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylidene-1-imidazolidinyl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[(4E)-5-keto-4-piperonylidene-2-thioxo-imidazolidin-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C21H27N4O5S+ MolecularWeight: 447.52788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)CN2C(=O)C(=CC3=CC4=C(C=C3)OCO4)NC2=S

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)CN2C(=O)/C(=C\C3=CC4=C(C=C3)OCO4)/NC2=S

InChI

InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)12-25-18(26)15(22-19(25)31)10-14-4-5-16-17(11-14)29-13-28-16/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,31)/p+1/b15-10+