Denatonium acetate monohydrateProduct ingredient for Denatonium
- Name
- Denatonium acetate monohydrate
- Drug Entry
- Denatonium
- Accession Number
- DBSALT003473
- Structure
Structure for Denatonium acetate monohydrate (DBSALT003473)
- Synonyms
- Denatonium acetate H2O
- External IDs
- ARD-101
- UNII
- YE84H43CRF
- CAS Number
- Not Available
- Weight
- Average: 402.535
Monoisotopic: 402.251857583 - Chemical Formula
- C23H34N2O4
- InChI Key
- GNXLNAUMSDPCGP-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H28N2O.C2H4O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;1-2(3)4;/h7-14H,5-6,15-16H2,1-4H3;1H3,(H,3,4);1H2
- IUPAC Name
- acetic acid (Z)-2-(benzyldiethylazaniumyl)-N-(2,6-dimethylphenyl)ethanimidate hydrate
- SMILES
- O.CC(O)=O.CC[N+](CC)(C\C([O-])=N\C1=C(C)C=CC=C1C)CC1=CC=CC=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.13 Chemaxon pKa (Strongest Acidic) 4.84 Chemaxon pKa (Strongest Basic) -0.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.42 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 125.76 m3·mol-1 Chemaxon Polarizability 38.09 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon