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

Systemtic Name: [3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(1-ethynyl-1-propyl-butyl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [3-[5-(butylthio)-1,3,4-thiadiazol-2-yl]-1-(4-ethynylheptan-4-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [3-[5-(butylthio)-1,3,4-thiadiazol-2-yl]-1-(1,1-dipropylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C24H33N5O3S2 MolecularWeight: 503.68052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CN=CC=C3)C(CCC)(CCC)C#C)[O-]

Isomeric SMILES

CCCCSC1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CN=CC=C3)C(CCC)(CCC)C#C)[O-]

InChI

InChI=1S/C24H33N5O3S2/c1-5-9-15-33-23-27-26-22(34-23)29(31)18-28(24(8-4,12-6-2)13-7-3)17-20(29)32-21(30)19-11-10-14-25-16-19/h4,10-11,14,16,20H,5-7,9,12-13,15,17-18H2,1-3H3