2-[4,5-bis(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[4,5-bis(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Openeye Name: 2-[3-hydroxy-4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide CAS Name: 2-[3-hydroxy-4,5-bis(hydroxymethyl)-2-methyl-1-pyridin-1-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide Traditional Name: 2-(3-hydroxy-2-methyl-4,5-dimethylol-pyridin-1-ium-1-yl)-1-phenyl-ethanone bromide Formula: C16H18BrNO4 MolecularWeight: 368.22242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=C1O)CO)CO)CC(=O)C2=CC=CC=C2.[Br-]

Isomeric SMILES

CC1=[N+](C=C(C(=C1O)CO)CO)CC(=O)C2=CC=CC=C2.[Br-]

InChI

InChI=1S/C16H17NO4.BrH/c1-11-16(21)14(10-19)13(9-18)7-17(11)8-15(20)12-5-3-2-4-6-12;/h2-7,18-19H,8-10H2,1H3;1H