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60-49-1 molecular structure
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(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

ChemBase ID: 388
Molecular Formular: C21H36NO+
Molecular Mass: 318.51664
Monoisotopic Mass: 318.27968978
SMILES and InChIs

SMILES:
OC(C1CCCCC1)(CC[N+](CC)(CC)CC)c1ccccc1
Canonical SMILES:
CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC
InChI:
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
InChIKey:
NPRHVSBSZMAEIN-UHFFFAOYSA-N

Cite this record

CBID:388 http://www.chembase.cn/molecule-388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium
IUPAC Traditional name
tridihexethyl
Brand Name
Pathilon
Propethonum
Synonyms
Tridihexethyl
CAS Number
60-49-1
PubChem SID
46506672
160963851
PubChem CID
20299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB00505 external link
PubChem 20299 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.68901  H Acceptors
H Donor LogD (pH = 5.5) 0.29040667 
LogD (pH = 7.4) 0.29041085  Log P 0.2904066 
Molar Refractivity 111.2226 cm3 Polarizability 39.349316 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.31  LOG S -7.32 
Solubility (Water) 1.68e-05 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
11 mg/mL expand Show data source
Hydrophobicity(logP)
1.17 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00505 external link
Item Information
Drug Groups approved
Description Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug.
Indication Used as an adjunct in the treatment of peptic ulcer disease and in Acquired nystagmus
Pharmacology Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug.
Affected Organisms
Humans and other mammals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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