[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-methoxybenzoate

Systemtic Name: [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-methoxybenzoate Openeye Name: [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dimethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dimethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#C)N1CC([N+](C1)(C2=NN=C(S2)C3CCC3)[O-])OC(=O)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)(C#C)N1CC([N+](C1)(C2=NN=C(S2)C3CCC3)[O-])OC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H26N4O4S/c1-5-22(2,3)25-13-18(30-20(27)16-9-11-17(29-4)12-10-16)26(28,14-25)21-24-23-19(31-21)15-7-6-8-15/h1,9-12,15,18H,6-8,13-14H2,2-4H3