7-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol; 4-methylbenzenesulfonate

Systemtic Name: 7-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol; 4-methylbenzenesulfonate Openeye Name: 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol; 4-methylbenzenesulfonate CAS Name: 7-[1-(3-iodoprop-2-ynyl)-1-piperidin-1-iumyl]-1-heptanol; 4-methylbenzenesulfonate IUPAC Name: 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol; 4-methylbenzenesulfonate Traditional Name: 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol tosylate Formula: C22H34INO4S MolecularWeight: 535.47913

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H27INO.C7H8O3S/c16-10-9-14-17(12-6-4-7-13-17)11-5-2-1-3-8-15-18;1-6-2-4-7(5-3-6)11(8,9)10/h18H,1-8,11-15H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1