hexyl 6-[1-(3-iodanylprop-2-ynyl)pyrrolidin-1-ium-1-yl]hexanoate; 4-methylbenzenesulfonate

Systemtic Name: hexyl 6-[1-(3-iodanylprop-2-ynyl)pyrrolidin-1-ium-1-yl]hexanoate; 4-methylbenzenesulfonate Openeye Name: hexyl 6-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]hexanoate; 4-methylbenzenesulfonate CAS Name: 6-[1-(3-iodoprop-2-ynyl)-1-pyrrolidin-1-iumyl]hexanoic acid hexyl ester; 4-methylbenzenesulfonate IUPAC Name: hexyl 6-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]hexanoate; 4-methylbenzenesulfonate Traditional Name: 6-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]hexanoic acid hexyl ester tosylate Formula: C26H40INO5S MolecularWeight: 605.56897

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)CCCCC[N+]1(CCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCOC(=O)CCCCC[N+]1(CCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C19H33INO2.C7H8O3S/c1-2-3-4-10-18-23-19(22)12-6-5-7-14-21(17-11-13-20)15-8-9-16-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,12,14-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1