[3-(5-bromanyl-1,3-thiazol-2-yl)-1-[(E)-hex-4-enyl]-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-1-[(E)-hex-4-enyl]-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate Openeye Name: [3-(5-bromothiazol-2-yl)-1-[(E)-hex-4-enyl]-3-oxido-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [3-(5-bromo-2-thiazolyl)-1-[(E)-hex-4-enyl]-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-bromo-1,3-thiazol-2-yl)-1-[(E)-hex-4-enyl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [3-(5-bromothiazol-2-yl)-1-[(E)-hex-4-enyl]-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C18H21BrN4O3S MolecularWeight: 453.35334

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCCCN1CC([N+](C1)(C2=NC=C(S2)Br)[O-])OC(=O)C3=CC=NC=C3

Isomeric SMILES

C/C=C/CCCN1CC([N+](C1)(C2=NC=C(S2)Br)[O-])OC(=O)C3=CC=NC=C3

InChI

InChI=1S/C18H21BrN4O3S/c1-2-3-4-5-10-22-12-16(26-17(24)14-6-8-20-9-7-14)23(25,13-22)18-21-11-15(19)27-18/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3/b3-2+