Basic information
- CAS
78109-65-6- Standard SMILES
C=CCC1(C(C)C)C(=O)N(CC[NH+](C)C)C(=O)N(Cc2ccccc2)C1=O.[Cl-]- InChIKey
ANQNNBDIHLKZCC-UHFFFAOYSA-N- Molecular formula
- C21H30ClN3O3
- Average molar mass
- 407.9 g/mol
- Monoisotopic mass
- 407.1975695
Names & identifiers
- Preferred name
- Barbituric acid, 5-allyl-1-benzyl-3-(2-(dimethylamino)ethyl)-5-isopropyl-, hydrochloride
- IUPAC
- 2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-dimethylazanium chloride
Names & synonyms
BB 29Barbituric acid, 5-allyl-1-benzyl-3-(2-(dimethylamino)ethyl)-5-isopropyl-, hydrochloride78109-65-6RefChem:320735
Database identifiers
- CAS
78109-65-6- PubChem CID
- 54055
Properties
Computed structural properties
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 581
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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