2-methylbenzenesulfonate; 1-methyl-1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidin-1-ium

Systemtic Name: 2-methylbenzenesulfonate; 1-methyl-1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidin-1-ium Openeye Name: 1-[2-(2-benzylphenoxy)-1-methyl-ethyl]-1-methyl-piperidin-1-ium; 2-methylbenzenesulfonate CAS Name: 2-methylbenzenesulfonate; 1-methyl-1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidin-1-ium IUPAC Name: 1-[1-(2-benzylphenoxy)propan-2-yl]-1-methylpiperidin-1-ium; 2-methylbenzenesulfonate Traditional Name: 1-[2-(2-benzylphenoxy)-1-methyl-ethyl]-1-methyl-piperidin-1-ium; 2-methylbesylate Formula: C29H37NO4S MolecularWeight: 495.67338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)[O-].CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+]3(CCCCC3)C

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)[O-].CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+]3(CCCCC3)C

InChI

InChI=1S/C22H30NO.C7H8O3S/c1-19(23(2)15-9-4-10-16-23)18-24-22-14-8-7-13-21(22)17-20-11-5-3-6-12-20;1-6-4-2-3-5-7(6)11(8,9)10/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1