4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-(1H-imidazol-3-ium-3-yl)hexanoate

Systemtic Name: 4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-(1H-imidazol-3-ium-3-yl)hexanoate Openeye Name: 4-methylbenzenesulfonate; (4-tetradecyltetrahydrofuran-2-yl)methyl 6-(1H-imidazol-3-ium-3-yl)hexanoate CAS Name: 6-(1H-imidazol-3-ium-3-yl)hexanoic acid (4-tetradecyl-2-oxolanyl)methyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-(1H-imidazol-3-ium-3-yl)hexanoate Traditional Name: 6-(1H-imidazol-3-ium-3-yl)hexanoic acid (4-myristyltetrahydrofuran-2-yl)methyl ester tosylate Formula: C35H58N2O6S MolecularWeight: 634.90982

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC1CC(OC1)COC(=O)CCCCC[N+]2=CNC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCC1CC(OC1)COC(=O)CCCCC[N+]2=CNC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H50N2O3.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-26-22-27(32-23-26)24-33-28(31)18-15-13-16-20-30-21-19-29-25-30;1-6-2-4-7(5-3-6)11(8,9)10/h19,21,25-27H,2-18,20,22-24H2,1H3;2-5H,1H3,(H,8,9,10)