12-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]dodecan-1-ol; 4-methylbenzenesulfonate

Systemtic Name: 12-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]dodecan-1-ol; 4-methylbenzenesulfonate Openeye Name: 12-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]dodecan-1-ol; 4-methylbenzenesulfonate CAS Name: 12-[1-(3-iodoprop-2-ynyl)-1-piperidin-1-iumyl]-1-dodecanol; 4-methylbenzenesulfonate IUPAC Name: 12-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]dodecan-1-ol; 4-methylbenzenesulfonate Traditional Name: 12-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]dodecan-1-ol tosylate Formula: C27H44INO4S MolecularWeight: 605.61203

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H37INO.C7H8O3S/c21-15-14-19-22(17-11-9-12-18-22)16-10-7-5-3-1-2-4-6-8-13-20-23;1-6-2-4-7(5-3-6)11(8,9)10/h23H,1-13,16-20H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1