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

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-butoxybenzoate Openeye Name: [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-butoxybenzoate CAS Name: 3-butoxybenzoic 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] 3-butoxybenzoate Traditional Name: 3-butoxybenzoic acid [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C18H22BrN3O4S MolecularWeight: 456.35398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

Isomeric SMILES

CCCCOC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

InChI

InChI=1S/C18H22BrN3O4S/c1-3-4-8-25-14-7-5-6-13(9-14)17(23)26-16-11-21(2)12-22(16,24)18-20-10-15(19)27-18/h5-7,9-10,16H,3-4,8,11-12H2,1-2H3