4-methylbenzenesulfonate; 5-(1,3-thiazol-3-ium-3-yl)pentyl 4-hexadecyloxolane-2-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; 5-(1,3-thiazol-3-ium-3-yl)pentyl 4-hexadecyloxolane-2-carboxylate Openeye Name: 4-methylbenzenesulfonate; 5-thiazol-3-ium-3-ylpentyl 4-hexadecyltetrahydrofuran-2-carboxylate CAS Name: 4-hexadecyl-2-oxolanecarboxylic acid 5-(3-thiazol-3-iumyl)pentyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; 5-(1,3-thiazol-3-ium-3-yl)pentyl 4-hexadecyloxolane-2-carboxylate Traditional Name: 4-cetyltetrahydrofuran-2-carboxylic acid 5-thiazol-3-ium-3-ylpentyl ester tosylate Formula: C36H59NO6S2 MolecularWeight: 665.98676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1CC(OC1)C(=O)OCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC1CC(OC1)C(=O)OCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C29H52NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-24-28(33-25-27)29(31)32-22-18-15-17-20-30-21-23-34-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h21,23,26-28H,2-20,22,24-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1