ethyl 3-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]propanoate; 4-methylbenzenesulfonate

Systemtic Name: ethyl 3-[1-(3-iodanylprop-2-ynyl)piperidin-1-ium-1-yl]propanoate; 4-methylbenzenesulfonate Openeye Name: ethyl 3-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]propanoate; 4-methylbenzenesulfonate CAS Name: 3-[1-(3-iodoprop-2-ynyl)-1-piperidin-1-iumyl]propanoic acid ethyl ester; 4-methylbenzenesulfonate IUPAC Name: ethyl 3-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]propanoate; 4-methylbenzenesulfonate Traditional Name: 3-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]propionic acid ethyl ester tosylate Formula: C20H28INO5S MolecularWeight: 521.40949

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC[N+]1(CCCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCOC(=O)CC[N+]1(CCCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C13H21INO2.C7H8O3S/c1-2-17-13(16)7-12-15(11-6-8-14)9-4-3-5-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,9-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1