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

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-hexylbenzoate Openeye Name: [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-hexylbenzoate CAS Name: 3-hexylbenzoic 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-hexylbenzoate Traditional Name: 3-hexylbenzoic acid [3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H26BrN3O3S MolecularWeight: 468.40774

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

Isomeric SMILES

CCCCCCC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

InChI

InChI=1S/C20H26BrN3O3S/c1-3-4-5-6-8-15-9-7-10-16(11-15)19(25)27-18-13-23(2)14-24(18,26)20-22-12-17(21)28-20/h7,9-12,18H,3-6,8,13-14H2,1-2H3