2-(3-bromanylpyridin-1-ium-1-yl)-1-(2,4,6-trimethyl-3-nitro-phenyl)ethanone bromide hydrate

Systemtic Name: 2-(3-bromanylpyridin-1-ium-1-yl)-1-(2,4,6-trimethyl-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(2,4,6-trimethyl-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(3-bromo-1-pyridin-1-iumyl)-1-(2,4,6-trimethyl-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(2,4,6-trimethyl-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(2,4,6-trimethyl-3-nitro-phenyl)ethanone bromide hydrate Formula: C16H18Br2N2O4 MolecularWeight: 462.13312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1C(=O)C[N+]2=CC=CC(=C2)Br)C)[N+](=O)[O-])C.O.[Br-]

Isomeric SMILES

CC1=CC(=C(C(=C1C(=O)C[N+]2=CC=CC(=C2)Br)C)[N+](=O)[O-])C.O.[Br-]

InChI

InChI=1S/C16H16BrN2O3.BrH.H2O/c1-10-7-11(2)16(19(21)22)12(3)15(10)14(20)9-18-6-4-5-13(17)8-18;;/h4-8H,9H2,1-3H3;1H;1H2/q+1;;/p-1