5,5-dimethyl-2-(phenylmethyl)-2-(pyridin-1-ium-1-ylmethyl)cyclohexane-1,3-dione iodide

Systemtic Name: 5,5-dimethyl-2-(phenylmethyl)-2-(pyridin-1-ium-1-ylmethyl)cyclohexane-1,3-dione iodide Openeye Name: 2-benzyl-5,5-dimethyl-2-(pyridin-1-ium-1-ylmethyl)cyclohexane-1,3-dione iodide CAS Name: 5,5-dimethyl-2-(phenylmethyl)-2-(1-pyridin-1-iumylmethyl)cyclohexane-1,3-dione iodide IUPAC Name: 2-benzyl-5,5-dimethyl-2-(pyridin-1-ium-1-ylmethyl)cyclohexane-1,3-dione iodide Traditional Name: 2-benzyl-5,5-dimethyl-2-(pyridin-1-ium-1-ylmethyl)cyclohexane-1,3-quinone iodide Formula: C21H24INO2 MolecularWeight: 449.32523

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(C(=O)C1)(CC2=CC=CC=C2)C[N+]3=CC=CC=C3)C.[I-]

Isomeric SMILES

CC1(CC(=O)C(C(=O)C1)(CC2=CC=CC=C2)C[N+]3=CC=CC=C3)C.[I-]

InChI

InChI=1S/C21H24NO2.HI/c1-20(2)14-18(23)21(19(24)15-20,13-17-9-5-3-6-10-17)16-22-11-7-4-8-12-22;/h3-12H,13-16H2,1-2H3;1H/q+1;/p-1