N-(2H5)ethyl-3-hydroxy-N,N-dimethylanilinium chloride

• ChemBase ID: 167945
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(cc(cc1)[N+](CC)(C)C)O.[Cl-]
• Canonical SMILES: CC[N+](c1cccc(c1)O)(C)C.[Cl-]
• InChI: InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H
• InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₅)ethyl-3-hydroxy-N,N-dimethylanilinium chloride
• IUPAC Traditional name: N-(^2H₅)ethyl-3-hydroxy-N,N-dimethylanilinium chloride
• Synonyms: N-Ethyl-3-hydroxy-N,N-dimethyl-benzenaminium-d5 Chloride; Antirex-d5; Enlon-d5; Reversol-d5; Tensilon-d5; Tensilon-d5 Chloride; Ethyl(m-hydroxyphenyl)dimethylammonium-d5 Chloride; Edrophonium-d5 Chloride

Database IDs

• PubChem SID: 162262078
• PubChem CID: 71316302

CALCULATED PROPERTIES

• Acid pKa: 8.5937195
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8696398
• LogD (pH = 7.4): -0.9596521
• Log P: -1.9138073
• Molar Refractivity: 62.4088 cm^3
• Polarizability: 19.740707 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E336002

A reversible Acetylcholinesterase inhibitor.

REFERENCES

• Lyon, R., et al.: J. Pharm. Sci., 95, 1549 (2006)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2006)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2006)