(1,1-dimethylpiperidin-1-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate

Systemtic Name: (1,1-dimethylpiperidin-1-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate Openeye Name: (1,1-dimethylpiperidin-1-ium-3-yl)-phenyl-methanone; 4-methylbenzenesulfonate CAS Name: (1,1-dimethyl-3-piperidin-1-iumyl)-phenylmethanone; 4-methylbenzenesulfonate IUPAC Name: (1,1-dimethylpiperidin-1-ium-3-yl)-phenylmethanone; 4-methylbenzenesulfonate Traditional Name: (1,1-dimethylpiperidin-1-ium-3-yl)-phenyl-methanone tosylate Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCCC(C1)C(=O)C2=CC=CC=C2)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCCC(C1)C(=O)C2=CC=CC=C2)C

InChI

InChI=1S/C14H20NO.C7H8O3S/c1-15(2)10-6-9-13(11-15)14(16)12-7-4-3-5-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,13H,6,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1