Basic information
- CAS
78109-67-8- Standard SMILES
C=CCC1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N(Cc2ccccc2)C1=O.[Cl-]- InChIKey
BKIYECRDVFOLOB-UHFFFAOYSA-N- Molecular formula
- C23H32ClN3O4
- Average molar mass
- 450 g/mol
- Monoisotopic mass
- 449.2081342
Names & identifiers
- Preferred name
- Barbituric acid, 5-allyl-1-benzyl-3-(2-morpholinoethyl)-5-isopropyl-, hydrochloride
- IUPAC
- 1-benzyl-3-(2-morpholin-4-ium-4-ylethyl)-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione chloride
Names & synonyms
BB 39Barbituric acid, 5-allyl-1-benzyl-3-(2-morpholinoethyl)-5-isopropyl-, hydrochloride78109-67-8RefChem:320737
Database identifiers
- CAS
78109-67-8- PubChem CID
- 54059
Properties
Computed structural properties
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 653
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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