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55-92-5 molecular structure
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[2-(acetyloxy)propyl]trimethylazanium

ChemBase ID: 4446
Molecular Formular: C8H18NO2+
Molecular Mass: 160.23402
Monoisotopic Mass: 160.13375382
SMILES and InChIs

SMILES:
CC(C[N+](C)(C)C)OC(=O)C
Canonical SMILES:
CC(C[N+](C)(C)C)OC(=O)C
InChI:
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChIKey:
NZWOPGCLSHLLPA-UHFFFAOYSA-N

Cite this record

CBID:4446 http://www.chembase.cn/molecule-4446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(acetyloxy)propyl]trimethylazanium
IUPAC Traditional name
methacholine
Brand Name
Provocholine
Synonyms
Methacholine
CAS Number
55-92-5
PubChem SID
160967878
99443261
PubChem CID
1993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB06709 external link
PubChem 1993 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -3.8045688  LogD (pH = 7.4) -3.8045688 
Log P -3.8045688  Molar Refractivity 55.7643 cm3
Polarizability 17.698172 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P -2.66  LOG S -3.46 
Solubility (Water) 6.78e-02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB06709 external link
Item Information
Drug Groups approved
Description Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test. Through this test, the drug causes bronchoconstriction and people with pre-existing airway hyperreactivity, such as asthmatics, will react to lower doses of drug.
Indication It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test.
Pharmacology Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is highly active at all of the muscarinic receptors
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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