General Information of the Compound
Compound ID
CP0673820
Compound Name
2-(2,2-diphenylacetoxy)-N,N,N-triethylethanaminiumiodide
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Structure
Formula
C22H30INO2
Molecular Weight
467.391
Canonical SMILES
CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[I-]
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InChI
InChI=1S/C22H30NO2.HI/c1-4-23(5-2,6-3)17-18-25-22(24)21(19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,21H,4-6,17-18H2,1-3H3;1H/q+1;/p-1
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InChIKey
QBMKZMQZHBIKTJ-UHFFFAOYSA-M
Physicochemical Property
logP
1.2422
Rotatable Bonds
9
Heavy Atom Count
26
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 73356454
ChEMBL ID
CHEMBL2377383
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 5.75 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 65.5 nM
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 738 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.543 nM
   TI
   LI
   LO
   TS