Valethamate bromideProduct ingredient for Valethamate
- Name
- Valethamate bromide
- Drug Entry
- Valethamate
- Accession Number
- DBSALT002829
- Structure
Structure for Valethamate bromide (DBSALT002829)
- Synonyms
- Not Available
- UNII
- 6XFR940M2A
- CAS Number
- 90-22-2
- Weight
- Average: 386.374
Monoisotopic: 385.161642 - Chemical Formula
- C19H32BrNO2
- InChI Key
- CEJGGHKJHDHLAZ-UHFFFAOYSA-M
- InChI
- InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
- IUPAC Name
- diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide
- SMILES
- [Br-].CCC(C)C(C(=O)OCC[N+](C)(CC)CC)C1=CC=CC=C1
- External Links
- ChemSpider
- 6743
- ChEBI
- 32288
- ChEMBL
- CHEMBL2107687
- Predicted Properties
Property Value Source Water Solubility 6.94e-05 mg/mL ALOGPS logP 0.85 ALOGPS logP 0.046 Chemaxon logS -6.8 ALOGPS pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 103.89 m3·mol-1 Chemaxon Polarizability 36.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon