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

Systemtic Name: 2-(3-bromanylquinolin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-(3-bromoquinolin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(3-bromo-1-quinolin-1-iumyl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(3-bromoquinolin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(3-bromoquinolin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Formula: C18H16Br2N2O4 MolecularWeight: 484.13864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC(=CC3=CC=CC=C32)Br)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC(=CC3=CC=CC=C32)Br)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C18H14BrN2O3.BrH.H2O/c1-12-6-7-14(9-17(12)21(23)24)18(22)11-20-10-15(19)8-13-4-2-3-5-16(13)20;;/h2-10H,11H2,1H3;1H;1H2/q+1;;/p-1