1-(4-tert-butylphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide

Systemtic Name: 1-(4-tert-butylphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide Openeye Name: 1-(4-tert-butylphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide CAS Name: 1-(4-tert-butylphenyl)-2-(2-isoquinolin-2-iumyl)ethanone bromide IUPAC Name: 1-(4-tert-butylphenyl)-2-isoquinolin-2-ium-2-ylethanone bromide Traditional Name: 1-(4-tert-butylphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide Formula: C21H22BrNO MolecularWeight: 384.30948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Br-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Br-]

InChI

InChI=1S/C21H22NO.BrH/c1-21(2,3)19-10-8-17(9-11-19)20(23)15-22-13-12-16-6-4-5-7-18(16)14-22;/h4-14H,15H2,1-3H3;1H/q+1;/p-1