2-isoquinolin-2-ium-2-yl-1-phenyl-propan-1-one bromide hydrate

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-phenyl-propan-1-one bromide hydrate Openeye Name: 2-isoquinolin-2-ium-2-yl-1-phenyl-propan-1-one bromide hydrate CAS Name: 2-(2-isoquinolin-2-iumyl)-1-phenyl-1-propanone bromide hydrate IUPAC Name: 2-isoquinolin-2-ium-2-yl-1-phenylpropan-1-one bromide hydrate Traditional Name: 2-isoquinolin-2-ium-2-yl-1-phenyl-propan-1-one bromide hydrate Formula: C18H18BrNO2 MolecularWeight: 360.24502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16NO.BrH.H2O/c1-14(18(20)16-8-3-2-4-9-16)19-12-11-15-7-5-6-10-17(15)13-19;;/h2-14H,1H3;1H;1H2/q+1;;/p-1