[1-(3-ethylpent-1-yn-3-yl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

Systemtic Name: [1-(3-ethylpent-1-yn-3-yl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [1-(1,1-diethylprop-2-ynyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [1-(3-ethylpent-1-yn-3-yl)-3-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-(3-ethylpent-1-yn-3-yl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [1-(1,1-diethylprop-2-ynyl)-3-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H25N5O3S2 MolecularWeight: 447.5742

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#C)N1CC([N+](C1)(C2=NN=C(S2)SCC)[O-])OC(=O)C3=CN=CC=C3

Isomeric SMILES

CCC(CC)(C#C)N1CC([N+](C1)(C2=NN=C(S2)SCC)[O-])OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C20H25N5O3S2/c1-5-20(6-2,7-3)24-13-16(28-17(26)15-10-9-11-21-12-15)25(27,14-24)18-22-23-19(30-18)29-8-4/h1,9-12,16H,6-8,13-14H2,2-4H3