O1-(1,1-dimethylpyrrolidin-1-ium-3-yl) O3-methyl 2-cyclopentyl-2-phenyl-propanedioate; methyl sulfate

Systemtic Name: O1-(1,1-dimethylpyrrolidin-1-ium-3-yl) O3-methyl 2-cyclopentyl-2-phenyl-propanedioate; methyl sulfate Openeye Name: O1-(1,1-dimethylpyrrolidin-1-ium-3-yl) O3-methyl 2-cyclopentyl-2-phenyl-propanedioate; methyl sulfate CAS Name: 2-cyclopentyl-2-phenylpropanedioic acid O1-(1,1-dimethyl-3-pyrrolidin-1-iumyl) ester O3-methyl ester; methyl sulfate IUPAC Name: 1-O-(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-O-methyl 2-cyclopentyl-2-phenylpropanedioate; methyl sulfate Traditional Name: 2-cyclopentyl-2-phenyl-malonic acid O1-(1,1-dimethylpyrrolidin-1-ium-3-yl) ester O3-methyl ester; methyl sulfate Formula: C22H33NO8S MolecularWeight: 471.56432

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)C(=O)OC)C.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)C(=O)OC)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C21H30NO4.CH4O4S/c1-22(2)14-13-18(15-22)26-20(24)21(19(23)25-3,17-11-7-8-12-17)16-9-5-4-6-10-16;1-5-6(2,3)4/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1