(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

• ChemBase ID: 388
• Molecular Formular: C21H36NO+
• Molecular Mass: 318.51664
• Monoisotopic Mass: 318.27968978
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium
• IUPAC Traditional name: tridihexethyl
• Brand Name: Pathilon; Propethonum
• Synonyms: Tridihexethyl

Database IDs

• CAS Number: 60-49-1
• PubChem SID: 160963851; 46506672
• PubChem CID: 20299

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68901
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29040667
• LogD (pH = 7.4): 0.29041085
• Log P: 0.2904066
• Molar Refractivity: 111.2226 cm^3
• Polarizability: 39.349316 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.31
• LOG S: -7.32
• Solubility (Water): 1.68e-05 g/l

PROPERTIES

Physical Property

• Solubility: 11 mg/mL
• Hydrophobicity(logP): 1.17

DETAILS

DrugBank - DB00505

• 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