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

Systemtic Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyloxolan-2-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Openeye Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyltetrahydrofuran-2-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamate CAS Name: 4-methylbenzenesulfonate; N-(4-tetradecyl-2-oxolanyl)-N-[4-(3-thiazol-3-iumyl)butyl]carbamic acid methyl ester IUPAC Name: 4-methylbenzenesulfonate; methyl N-(4-tetradecyloxolan-2-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Traditional Name: N-(4-myristyltetrahydrofuran-2-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamic acid methyl ester tosylate Formula: C34H56N2O6S2 MolecularWeight: 652.94824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H49N2O3S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-25-22-26(32-23-25)29(27(30)31-2)19-16-15-18-28-20-21-33-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h20-21,24-26H,3-19,22-23H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1