[3H]clidinium   

GtoPdb Ligand ID: 351

Synonyms: (-)MQNB | [3H](-)N-methyl-3-quinuclidinyl benzilate | Ro-23773
   
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 46.53
Molecular weight 352.19
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2
Isomeric SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2
InChI InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
InChI Key HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-di(phenyl)acetate
Synonyms
(-)MQNB | [3H](-)N-methyl-3-quinuclidinyl benzilate | Ro-23773
Database Links
ChEMBL Ligand CHEMBL620
DrugCentral Ligand 676
GtoPdb PubChem SID 135651180
PubChem CID 2784
Search Google for chemical match using the InChIKey HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HOOSGZJRQIVJSZ
Search UniChem for chemical match using the InChIKey HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HOOSGZJRQIVJSZ