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

Systemtic Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyloxolan-2-yl)-N-[5-(1,3-thiazol-3-ium-3-yl)pentyl]carbamate Openeye Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyltetrahydrofuran-2-yl)-N-(5-thiazol-3-ium-3-ylpentyl)carbamate CAS Name: N-(4-hexadecyl-2-oxolanyl)-N-[5-(3-thiazol-3-iumyl)pentyl]carbamic acid methyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; methyl N-(4-hexadecyloxolan-2-yl)-N-[5-(1,3-thiazol-3-ium-3-yl)pentyl]carbamate Traditional Name: N-(4-cetyltetrahydrofuran-2-yl)-N-(5-thiazol-3-ium-3-ylpentyl)carbamic acid methyl ester tosylate Formula: C37H62N2O6S2 MolecularWeight: 695.02798

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H55N2O3S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-28-25-29(35-26-28)32(30(33)34-2)22-19-16-18-21-31-23-24-36-27-31;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,27-29H,3-22,25-26H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1