(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenyl-pentanoate; methyl sulfate

Systemtic Name: (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenyl-pentanoate; methyl sulfate Openeye Name: (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenyl-pentanoate; methyl sulfate CAS Name: 3-methyl-2-phenylpentanoic acid (1,1-dimethyl-4-piperidin-1-iumyl) ester; methyl sulfate IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate; methyl sulfate Traditional Name: 3-methyl-2-phenyl-valeric acid (1,1-dimethylpiperidin-1-ium-4-yl) ester; methyl sulfate Formula: C20H33NO6S MolecularWeight: 415.54412

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1