(2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 4-tert-butylbenzoate; tris(fluoranyl)methanesulfonate

Systemtic Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 4-tert-butylbenzoate; tris(fluoranyl)methanesulfonate Openeye Name: (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl 4-tert-butylbenzoate; trifluoromethanesulfonate CAS Name: 4-tert-butylbenzoic acid (2-cyano-1-methyl-4-pyridin-1-iumyl)methyl ester; trifluoromethanesulfonate IUPAC Name: (2-cyano-1-methylpyridin-1-ium-4-yl)methyl 4-tert-butylbenzoate; trifluoromethanesulfonate Traditional Name: 4-tert-butylbenzoic acid (2-cyano-1-methyl-pyridin-1-ium-4-yl)methyl ester triflate Formula: C20H21F3N2O5S MolecularWeight: 458.45135

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2=CC(=[N+](C=C2)C)C#N.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC2=CC(=[N+](C=C2)C)C#N.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C19H21N2O2.CHF3O3S/c1-19(2,3)16-7-5-15(6-8-16)18(22)23-13-14-9-10-21(4)17(11-14)12-20;2-1(3,4)8(5,6)7/h5-11H,13H2,1-4H3;(H,5,6,7)/q+1;/p-1