[3-(6-hexoxy-1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

Systemtic Name: [3-(6-hexoxy-1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [1-(1,1-dimethylprop-2-ynyl)-3-(6-hexoxy-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [3-(6-hexoxy-1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(6-hexoxy-1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [1-(1,1-dimethylprop-2-ynyl)-3-(6-hexoxy-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C27H32N4O4S MolecularWeight: 508.63238

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)C4=CN=CC=C4)C(C)(C)C#C)[O-]

Isomeric SMILES

CCCCCCOC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)C4=CN=CC=C4)C(C)(C)C#C)[O-]

InChI

InChI=1S/C27H32N4O4S/c1-5-7-8-9-15-34-21-12-13-22-23(16-21)36-26(29-22)31(33)19-30(27(3,4)6-2)18-24(31)35-25(32)20-11-10-14-28-17-20/h2,10-14,16-17,24H,5,7-9,15,18-19H2,1,3-4H3