2-[1-(3-iodanylprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol; 4-methylbenzenesulfonate

Systemtic Name: 2-[1-(3-iodanylprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol; 4-methylbenzenesulfonate Openeye Name: 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol; 4-methylbenzenesulfonate CAS Name: 2-[1-(3-iodoprop-2-ynyl)-1-pyrrolidin-1-iumyl]ethanol; 4-methylbenzenesulfonate IUPAC Name: 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol; 4-methylbenzenesulfonate Traditional Name: 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol tosylate Formula: C16H22INO4S MolecularWeight: 451.31965

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H15INO.C7H8O3S/c10-4-3-7-11(8-9-12)5-1-2-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h12H,1-2,5-9H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1