2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide

Systemtic Name: 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide Openeye Name: 2-(4-octylthiazol-3-ium-3-yl)-1-(3-phenylisoxazol-5-yl)ethanone bromide CAS Name: 2-(4-octyl-3-thiazol-3-iumyl)-1-(3-phenyl-5-isoxazolyl)ethanone bromide IUPAC Name: 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide Traditional Name: 2-(4-octylthiazol-3-ium-3-yl)-1-(3-phenylisoxazol-5-yl)ethanone bromide Formula: C22H27BrN2O2S MolecularWeight: 463.43098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CSC=[N+]1CC(=O)C2=CC(=NO2)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CCCCCCCCC1=CSC=[N+]1CC(=O)C2=CC(=NO2)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C22H27N2O2S.BrH/c1-2-3-4-5-6-10-13-19-16-27-17-24(19)15-21(25)22-14-20(23-26-22)18-11-8-7-9-12-18;/h7-9,11-12,14,16-17H,2-6,10,13,15H2,1H3;1H/q+1;/p-1