1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide

Systemtic Name: 1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Openeye Name: 1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide CAS Name: 1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide IUPAC Name: 1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Traditional Name: 1-(4-phenylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide Formula: C21H20BrNOS MolecularWeight: 414.3586

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)[N+](=CS2)CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4.[Br-]

Isomeric SMILES

C1CCC2=C(C1)[N+](=CS2)CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C21H20NOS.BrH/c23-20(14-22-15-24-21-9-5-4-8-19(21)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16;/h1-3,6-7,10-13,15H,4-5,8-9,14H2;1H/q+1;/p-1