4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-pyridin-1-ium-1-ylhexanoate

Systemtic Name: 4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-pyridin-1-ium-1-ylhexanoate Openeye Name: 4-methylbenzenesulfonate; (4-tetradecyltetrahydrofuran-2-yl)methyl 6-pyridin-1-ium-1-ylhexanoate CAS Name: 4-methylbenzenesulfonate; 6-(1-pyridin-1-iumyl)hexanoic acid (4-tetradecyl-2-oxolanyl)methyl ester IUPAC Name: 4-methylbenzenesulfonate; (4-tetradecyloxolan-2-yl)methyl 6-pyridin-1-ium-1-ylhexanoate Traditional Name: 6-pyridin-1-ium-1-ylhexanoic acid (4-myristyltetrahydrofuran-2-yl)methyl ester tosylate Formula: C37H59NO6S MolecularWeight: 645.93246

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H52NO3.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-28-25-29(33-26-28)27-34-30(32)21-16-13-17-22-31-23-18-14-19-24-31;1-6-2-4-7(5-3-6)11(8,9)10/h14,18-19,23-24,28-29H,2-13,15-17,20-22,25-27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1