[1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate

Systemtic Name: [1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate Openeye Name: [1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [1-butyl-3-(5-hexyl-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H31N5O3S MolecularWeight: 433.56754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=NC=C3)CCCC)[O-]

Isomeric SMILES

CCCCCCC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=NC=C3)CCCC)[O-]

InChI

InChI=1S/C21H31N5O3S/c1-3-5-7-8-9-18-23-24-21(30-18)26(28)16-25(14-6-4-2)15-19(26)29-20(27)17-10-12-22-13-11-17/h10-13,19H,3-9,14-16H2,1-2H3