1-hexadecyl-1-(3-iodanylprop-2-ynyl)piperidin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-hexadecyl-1-(3-iodanylprop-2-ynyl)piperidin-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)piperidin-1-ium; 4-methylbenzenesulfonate CAS Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)piperidin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)piperidin-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-cetyl-1-(3-iodoprop-2-ynyl)piperidin-1-ium tosylate Formula: C31H52INO3S MolecularWeight: 645.71895

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H45IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-26(24-19-20-25)22-17-15-18-23-26;1-6-2-4-7(5-3-6)11(8,9)10/h2-18,21-24H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1