(E)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-one iodide hydrate

Systemtic Name: (E)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-one iodide hydrate Openeye Name: (E)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-one iodide hydrate CAS Name: (E)-4-(1-methyl-4-pyridin-1-iumyl)-3-buten-2-one iodide hydrate IUPAC Name: (E)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-one iodide hydrate Traditional Name: (E)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-one iodide hydrate Formula: C10H14INO2 MolecularWeight: 307.12813

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C=CC1=CC=[N+](C=C1)C.O.[I-]

Isomeric SMILES

CC(=O)/C=C/C1=CC=[N+](C=C1)C.O.[I-]

InChI

InChI=1S/C10H12NO.HI.H2O/c1-9(12)3-4-10-5-7-11(2)8-6-10;;/h3-8H,1-2H3;1H;1H2/q+1;;/p-1/b4-3+;;