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

Systemtic Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyloxolan-2-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Openeye Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyltetrahydrofuran-2-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamate CAS Name: N-(4-hexadecyl-2-oxolanyl)-N-[4-(3-thiazol-3-iumyl)butyl]carbamic acid methyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyloxolan-2-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Traditional Name: N-(4-cetyltetrahydrofuran-2-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamic acid methyl ester tosylate Formula: C36H60N2O6S2 MolecularWeight: 681.0014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H53N2O3S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-24-28(34-25-27)31(29(32)33-2)21-18-17-20-30-22-23-35-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h22-23,26-28H,3-21,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1