2-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitro-phenyl)ethanone bromide hydrate

Systemtic Name: 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(3,5-dimethyl-1-pyridin-1-iumyl)-1-(4-methoxy-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitro-phenyl)ethanone bromide hydrate Formula: C16H19BrN2O5 MolecularWeight: 399.23646

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17N2O4.BrH.H2O/c1-11-6-12(2)9-17(8-11)10-15(19)13-4-5-16(22-3)14(7-13)18(20)21;;/h4-9H,10H2,1-3H3;1H;1H2/q+1;;/p-1