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

Systemtic Name: [2-(2-bromoethyl)-3-(5-butoxy-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [2-(2-bromoethyl)-3-(5-butoxy-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [2-(2-bromoethyl)-3-(5-butoxy-1,3,4-thiadiazol-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [2-(2-bromoethyl)-3-(5-butoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [2-(2-bromoethyl)-3-(5-butoxy-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C17H22BrN5O4S MolecularWeight: 472.35668

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NN=C(S1)[N+]2(C(CNC2CCBr)OC(=O)C3=CN=CC=C3)[O-]

Isomeric SMILES

CCCCOC1=NN=C(S1)[N+]2(C(CNC2CCBr)OC(=O)C3=CN=CC=C3)[O-]

InChI

InChI=1S/C17H22BrN5O4S/c1-2-3-9-26-17-22-21-16(28-17)23(25)13(6-7-18)20-11-14(23)27-15(24)12-5-4-8-19-10-12/h4-5,8,10,13-14,20H,2-3,6-7,9,11H2,1H3