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

Systemtic Name: [2-(2-chloroethyl)-3-oxidanidyl-3-(5-propoxy-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [2-(2-chloroethyl)-3-oxido-3-(5-propoxy-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [2-(2-chloroethyl)-3-oxido-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-4-imidazolidin-3-iumyl] ester IUPAC Name: [2-(2-chloroethyl)-3-oxido-3-(5-propoxy-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [2-(2-chloroethyl)-3-oxido-3-(5-propoxy-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] ester Formula: C16H20ClN5O4S MolecularWeight: 413.8791

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=NN=C(S1)[N+]2(C(CNC2CCCl)OC(=O)C3=CN=CC=C3)[O-]

Isomeric SMILES

CCCOC1=NN=C(S1)[N+]2(C(CNC2CCCl)OC(=O)C3=CN=CC=C3)[O-]

InChI

InChI=1S/C16H20ClN5O4S/c1-2-8-25-16-21-20-15(27-16)22(24)12(5-6-17)19-10-13(22)26-14(23)11-4-3-7-18-9-11/h3-4,7,9,12-13,19H,2,5-6,8,10H2,1H3