[3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-ethylbenzoate

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-ethylbenzoate Openeye Name: [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 2-ethylbenzoate CAS Name: 2-ethylbenzoic acid [3-(5-bromo-2-thiazolyl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-ethylbenzoate Traditional Name: 2-ethylbenzoic acid [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C16H18BrN3O3S MolecularWeight: 412.30142

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

Isomeric SMILES

CCC1=CC=CC=C1C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

InChI

InChI=1S/C16H18BrN3O3S/c1-3-11-6-4-5-7-12(11)15(21)23-14-9-19(2)10-20(14,22)16-18-8-13(17)24-16/h4-8,14H,3,9-10H2,1-2H3