Clidinium (CED0014239)

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:51 UTC

Update Date

2026-08-21 22:29:35 UTC

Accession Number

CHEM022180

Identification

Common Name

Clidinium

Class

Small Molecule

Description

Clidinium is an organic compound with the formula C22H26NO3 and an average molecular weight of 352.45 g/mol. Clidinium belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is recorded as being found in or released from three sources: electrically stimulated smoking devices, conductors or conductive bodies characterized by the conductive materials in electrical and electronic equipment, and antispasmodics in combination with psycholeptics within healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for this substance is oral. In terms of protein targets, clidinium acts as an antagonist of the muscarinic acetylcholine receptor M1 (CHRM1).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane	ChEBI
3-Hydroxy-1-methylquinuclidinium benzilate ester	ChEBI
N-Methyl quinuclidinyl benzilate	ChEBI
3-Hydroxy-1-methylquinuclidinium benzilic acid ester	Generator
N-Methyl quinuclidinyl benzilic acid	Generator

Chemical Formula

C₂₂H₂₆NO₃

Average Molecular Mass

352.447 g/mol

Monoisotopic Mass

352.191 g/mol

CAS Registry Number

7020-55-5

IUPAC Name

(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium

Traditional Name

clidinium

SMILES

C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

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/t17-,20?,23+

InChI Key

HOOSGZJRQIVJSZ-NNBUQUNQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Quinuclidine
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Amine
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:3743 )
organic cation (CHEBI:3743 )
quaternary ammonium ion (CHEBI:3743 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.1	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.14 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-053r-1900000000-8a939c4028b1d50eacc4	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0zfr-1090000000-b17aa5425ce218af21dc	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ukc-0915000000-45cea474b11dc0e5c6a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0h9r-0934000000-0613f45cb7e26026b0f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-1900000000-799f6ceffb7e40285b47	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
820.0	Log mg/kg	[460:1500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
245	Antispasmodics in combination with psycholeptics	Healthcare, pharmaceuticals & veterinary products	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Clidinium Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	sn-1-specific diacylglycerol lipase ABHD11	Q8NFV4	Humans	Predicted (SEA)	7.47353
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3304.78
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	4.28171
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	0.311397
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	10.8989
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	2.02408
Click to view 3D structure	Glutathione S-transferase theta-1	Q01579	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	7.94062
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	21.5642
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	4.43741
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	78.9391
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	78.472
Click to view 3D structure	Muscarinic acetylcholine receptor DM1	P16395	Drosophila melanogaster	Predicted (SEA)	1.24559
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	3.11397
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	15.7255
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	164.495
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1162.99
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	1101.33
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	953.887
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3042.04
Click to view 3D structure	Vesicular acetylcholine transporter	Q62666	Rattus norvegicus	Predicted (SEA)	39.3917
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1748.34
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	1782.28
Click to view 3D structure	Muscarinic receptor 4	Q8VH25	Cavia porcellus	Predicted (SEA)	8.48557