8-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]octan-1-ol; 4-methylbenzenesulfonate

Systemtic Name: 8-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]octan-1-ol; 4-methylbenzenesulfonate Openeye Name: 8-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]octan-1-ol; 4-methylbenzenesulfonate CAS Name: 8-[1-(3-iodoprop-2-ynyl)-1-piperidin-1-iumyl]-1-octanol; 4-methylbenzenesulfonate IUPAC Name: 8-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]octan-1-ol; 4-methylbenzenesulfonate Traditional Name: 8-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]octan-1-ol tosylate Formula: C23H36INO4S MolecularWeight: 549.50571

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC[N+](CC1)(CCCCCCCCO)CC#CI

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC[N+](CC1)(CCCCCCCCO)CC#CI

InChI

InChI=1S/C16H29INO.C7H8O3S/c17-11-10-15-18(13-7-5-8-14-18)12-6-3-1-2-4-9-16-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,1-9,12-16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1