4-methylbenzenesulfonate; [(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-yl-propanoate

Systemtic Name: 4-methylbenzenesulfonate; [(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-yl-propanoate Openeye Name: 4-methylbenzenesulfonate; [(3R)-1-[3-(2-methyl-4-pyridyl)propyl]quinuclidin-1-ium-3-yl] (2S)-2-phenyl-2-(1-piperidyl)propanoate CAS Name: 4-methylbenzenesulfonate; (2S)-2-phenyl-2-(1-piperidinyl)propanoic acid [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: 4-methylbenzenesulfonate; [(3R)-1-[3-(2-methylpyridin-4-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate Traditional Name: (2S)-2-phenyl-2-piperidino-propionic acid [(3R)-1-[3-(2-methyl-4-pyridyl)propyl]quinuclidin-1-ium-3-yl] ester tosylate Formula: C37H49N3O5S MolecularWeight: 647.86706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=NC=CC(=C1)CCC[N+]23CCC(CC2)C(C3)OC(=O)C(C)(C4=CC=CC=C4)N5CCCCC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=NC=CC(=C1)CCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@](C)(C4=CC=CC=C4)N5CCCCC5

InChI

InChI=1S/C30H42N3O2.C7H8O3S/c1-24-22-25(13-16-31-24)10-9-19-33-20-14-26(15-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-6,11-13,16,22,26,28H,4,7-10,14-15,17-21,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t26?,28-,30-,33?;/m0./s1