1-(4-butoxyphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide

Systemtic Name: 1-(4-butoxyphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide Openeye Name: 1-(4-butoxyphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide CAS Name: 1-(4-butoxyphenyl)-2-(2-isoquinolin-2-iumyl)ethanone bromide IUPAC Name: 1-(4-butoxyphenyl)-2-isoquinolin-2-ium-2-ylethanone bromide Traditional Name: 1-(4-butoxyphenyl)-2-isoquinolin-2-ium-2-yl-ethanone bromide Formula: C21H22BrNO2 MolecularWeight: 400.30888

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Br-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2.[Br-]

InChI

InChI=1S/C21H22NO2.BrH/c1-2-3-14-24-20-10-8-18(9-11-20)21(23)16-22-13-12-17-6-4-5-7-19(17)15-22;/h4-13,15H,2-3,14,16H2,1H3;1H/q+1;/p-1