2-isoquinolin-2-ium-2-yl-1-naphthalen-1-yl-ethanone bromide hydrate

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-naphthalen-1-yl-ethanone bromide hydrate Openeye Name: 2-isoquinolin-2-ium-2-yl-1-(1-naphthyl)ethanone bromide hydrate CAS Name: 2-(2-isoquinolin-2-iumyl)-1-(1-naphthalenyl)ethanone bromide hydrate IUPAC Name: 2-isoquinolin-2-ium-2-yl-1-naphthalen-1-ylethanone bromide hydrate Traditional Name: 2-isoquinolin-2-ium-2-yl-1-(1-naphthyl)ethanone bromide hydrate Formula: C21H18BrNO2 MolecularWeight: 396.27712

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=[N+](C=CC2=C1)CC(=O)C3=CC=CC4=CC=CC=C43.O.[Br-]

Isomeric SMILES

C1=CC=C2C=[N+](C=CC2=C1)CC(=O)C3=CC=CC4=CC=CC=C43.O.[Br-]

InChI

InChI=1S/C21H16NO.BrH.H2O/c23-21(20-11-5-9-17-7-3-4-10-19(17)20)15-22-13-12-16-6-1-2-8-18(16)14-22;;/h1-14H,15H2;1H;1H2/q+1;;/p-1