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

Systemtic Name: 1-hexadecyl-1-(3-iodanylprop-2-ynyl)azepan-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)azepan-1-ium; 4-methylbenzenesulfonate CAS Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)azepan-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-hexadecyl-1-(3-iodoprop-2-ynyl)azepan-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-cetyl-1-(3-iodoprop-2-ynyl)azepan-1-ium tosylate Formula: C32H54INO3S MolecularWeight: 659.74553

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1(CCCCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1(CCCCCC1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C25H47IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-27(25-20-21-26)23-18-15-16-19-24-27;1-6-2-4-7(5-3-6)11(8,9)10/h2-19,22-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1