Basic information
- CAS
78506-80-6- Standard SMILES
O=C([O-])c1ccc(N2C(=O)C(=Cc3ccccc3)C(=O)N(c3ccc(C(=O)[O-])c([N+](=O)[O-])c3)C2=O)cc1[N+](=O)[O-].[K+].[K+]- InChIKey
YZSMLVDTTQOPKP-UHFFFAOYSA-L- Molecular formula
- C25H12K2N4O11
- Average molar mass
- 622.6 g/mol
- Monoisotopic mass
- 621.9776702
Names & identifiers
- Preferred name
- benzoic acid, 4,4'-(5-benzylidene-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt
- IUPAC
- dipotassium;4-[5-benzylidene-3-(4-carboxylato-3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoate
Names & synonyms
78506-80-6Benzoic acid, 4,4'-(5-benzylidene-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium saltBarbituric acid, 1,3-bis(4-carboxy-3-nitrophenyl)-5-benzylidene-, dipotassium saltDTXSID50229128RefChem:327263DTXCID70151619Dipotassium 4,4'-(5-benzylidene-2,4,6-trioxo-1,3-diazinane-1,3-diyl)bis(2-nitrobenzoate)
Database identifiers
- CAS
78506-80-6- PubChem CID
- 54205
- DTXSID
DTXSID50229128- Nikkaji
- J73.858A
Properties
Computed structural properties
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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