Basic information
- CAS
49673-76-9- Standard SMILES
O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(OCc1cccnc1)c1cccnc1- InChIKey
SFPDZYKIOVHBPX-UHFFFAOYSA-N- Molecular formula
- C20H18N2O10
- Average molar mass
- 446.4 g/mol
- Monoisotopic mass
- 446.09614478
Names & identifiers
- Preferred name
- Bis(but-2-enedioic acid);pyridin-3-ylmethyl pyridine-3-carboxylate
- IUPAC
- bis(but-2-enedioic acid);pyridin-3-ylmethyl pyridine-3-carboxylate
Names & synonyms
49673-76-9DTXSID60786191But-2-enedioic acid--(pyridin-3-yl)methyl pyridine-3-carboxylate (2/1)
Database identifiers
- CAS
49673-76-9- PubChem CID
- 71362575
- DTXSID
DTXSID60786191
Properties
Computed structural properties
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 352
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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