4-methylbenzenesulfonate; methyl N-(4-tetradecyloxolan-2-yl)-N-[5-(1,3-thiazol-3-ium-3-yl)pentyl]carbamate

Systemtic Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyloxolan-2-yl)-N-[5-(1,3-thiazol-3-ium-3-yl)pentyl]carbamate Openeye Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyltetrahydrofuran-2-yl)-N-(5-thiazol-3-ium-3-ylpentyl)carbamate CAS Name: 4-methylbenzenesulfonate; N-(4-tetradecyl-2-oxolanyl)-N-[5-(3-thiazol-3-iumyl)pentyl]carbamic acid methyl ester IUPAC Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyloxolan-2-yl)-N-[5-(1,3-thiazol-3-ium-3-yl)pentyl]carbamate Traditional Name: N-(4-myristyltetrahydrofuran-2-yl)-N-(5-thiazol-3-ium-3-ylpentyl)carbamic acid methyl ester tosylate Formula: C35H58N2O6S2 MolecularWeight: 666.97482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H51N2O3S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-26-23-27(33-24-26)30(28(31)32-2)20-17-14-16-19-29-21-22-34-25-29;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,25-27H,3-20,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1