Methylbenactyzium bromideProduct ingredient for Methylbenactyzium
- Name
- Methylbenactyzium bromide
- Drug Entry
- Methylbenactyzium
- Accession Number
- DBSALT002441
- Structure
Structure for Methylbenactyzium bromide (DBSALT002441)
- Synonyms
- Not Available
- UNII
- M35Q3X4F69
- CAS Number
- 3166-62-9
- Weight
- Average: 422.363
Monoisotopic: 421.125257 - Chemical Formula
- C21H28BrNO3
- InChI Key
- DKMVJQCQTCLYIF-UHFFFAOYSA-M
- InChI
- InChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
- IUPAC Name
- diethyl({2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl})methylazanium bromide
- SMILES
- [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
- External Links
- ChemSpider
- 17466
- ChEBI
- 31834
- ChEMBL
- CHEMBL2106570
- Predicted Properties
Property Value Source Water Solubility 0.000345 mg/mL ALOGPS logP 0.31 ALOGPS logP -0.73 Chemaxon logS -6.1 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 9 Chemaxon Refractivity 111.68 m3·mol-1 Chemaxon Polarizability 38.74 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon