Basic information
- CAS
68214-61-9- Standard SMILES
CC1=C([n+]2ccccc2)C(=O)[NH2+]C(=O)/C1=N\Nc1cc(Cl)ccc1Cl.O=C([O-])CC(O)C(=O)[O-]- InChIKey
AADDTEHKDBQTDE-UHFFFAOYSA-N- Molecular formula
- C21H18Cl2N4O7
- Average molar mass
- 509.3 g/mol
- Monoisotopic mass
- 508.0552543
Overview
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Names & identifiers
- Preferred name
- 5'-[(2,5-Dichlorophenyl)diazenyl]-6'-hydroxy-4'-methyl-2'-oxo-1',2'-dihydro-1,3'-bipyridin-1-ium 2-hydroxybutanedioate
- IUPAC
- (3Z)-3-[(2,5-dichlorophenyl)hydrazinylidene]-4-methyl-5-pyridin-1-ium-1-ylpyridin-1-ium-2,6-dione;2-hydroxybutanedioate
Names & synonyms
5'-[(2,5-Dichlorophenyl)diazenyl]-6'-hydroxy-4'-methyl-2'-oxo-1',2'-dihydro-1,3'-bipyridin-1-ium 2-hydroxybutanedioate
Database identifiers
- CAS
68214-61-9- PubChem CID
- 90474792
- DTXSID
DTXSID30887285
Properties
Computed structural properties
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 732
Related reactions
0 records
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Compound notes
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