(1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2,3-diphenyl-propanoate

Systemtic Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2,3-diphenyl-propanoate Openeye Name: (1-phenethylquinuclidin-1-ium-3-yl) 2-benzyl-3-hydroxy-2-phenyl-propanoate CAS Name: 2-(hydroxymethyl)-2,3-diphenylpropanoic acid (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester IUPAC Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzyl-3-hydroxy-2-phenylpropanoate Traditional Name: 2-benzyl-3-hydroxy-2-phenyl-propionic acid (1-phenethylquinuclidin-1-ium-3-yl) ester Formula: C31H36NO3+ MolecularWeight: 470.62244

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)(CO)C4=CC=CC=C4)CCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)(CO)C4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C31H36NO3/c33-24-31(28-14-8-3-9-15-28,22-26-12-6-2-7-13-26)30(34)35-29-23-32(20-17-27(29)18-21-32)19-16-25-10-4-1-5-11-25/h1-15,27,29,33H,16-24H2/q+1