2-isoquinolin-2-ium-2-yl-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-isoquinolin-2-ium-2-yl-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(2-isoquinolin-2-iumyl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-isoquinolin-2-ium-2-yl-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-isoquinolin-2-ium-2-yl-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Formula: C18H17BrN2O4 MolecularWeight: 405.24258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C18H15N2O3.BrH.H2O/c1-13-6-7-15(10-17(13)20(22)23)18(21)12-19-9-8-14-4-2-3-5-16(14)11-19;;/h2-11H,12H2,1H3;1H;1H2/q+1;;/p-1