(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate bromide

Systemtic Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate bromide Openeye Name: (1-methylquinuclidin-1-ium-3-yl) 4-methylbenzenesulfonate bromide CAS Name: 4-methylbenzenesulfonic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester bromide IUPAC Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate bromide Traditional Name: 4-methylbenzenesulfonic acid (1-methylquinuclidin-1-ium-3-yl) ester bromide Formula: C15H22BrNO3S MolecularWeight: 376.30908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C[N+]3(CCC2CC3)C.[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C[N+]3(CCC2CC3)C.[Br-]

InChI

InChI=1S/C15H22NO3S.BrH/c1-12-3-5-14(6-4-12)20(17,18)19-15-11-16(2)9-7-13(15)8-10-16;/h3-6,13,15H,7-11H2,1-2H3;1H/q+1;/p-1