[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] but-3-ynoate

Systemtic Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] but-3-ynoate Openeye Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1,1-diethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] but-3-ynoate CAS Name: 3-butynoic acid [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-3-oxidoimidazolidin-3-ium-4-yl] but-3-ynoate Traditional Name: but-3-ynoic acid [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1,1-diethylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H28N4O3S MolecularWeight: 404.52632

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O3S/c1-8-12-16(25)27-15-13-23(20(9-2,10-3)11-4)14-24(15,26)18-22-21-17(28-18)19(5,6)7/h1-2,15H,10-14H2,3-7H3