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

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] 4,5-dimethylpyridine-3-carboxylate Openeye Name: [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dimethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] 4,5-dimethylpyridine-3-carboxylate CAS Name: 4,5-dimethyl-3-pyridinecarboxylic 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] 4,5-dimethylpyridine-3-carboxylate Traditional Name: 4,5-dimethylnicotinic 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: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CN=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)C4CCC4)[O-])C(C)(C)C#C)C

Isomeric SMILES

CC1=C(C(=CN=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)C4CCC4)[O-])C(C)(C)C#C)C

InChI

InChI=1S/C22H27N5O3S/c1-6-22(4,5)26-12-18(30-20(28)17-11-23-10-14(2)15(17)3)27(29,13-26)21-25-24-19(31-21)16-8-7-9-16/h1,10-11,16,18H,7-9,12-13H2,2-5H3