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

Systemtic Name: 1-(3-iodanylprop-2-ynyl)-1-tetradecyl-azepan-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-(3-iodoprop-2-ynyl)-1-tetradecyl-azepan-1-ium; 4-methylbenzenesulfonate CAS Name: 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-(3-iodoprop-2-ynyl)-1-myristyl-azepan-1-ium tosylate Formula: C30H50INO3S MolecularWeight: 631.69237

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H43IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-25(23-18-19-24)21-16-13-14-17-22-25;1-6-2-4-7(5-3-6)11(8,9)10/h2-17,20-23H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1