But-2-enedioic acid--2-methyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azepine (1/1)
Basic information
- CAS
85750-27-2- Standard SMILES
CN1CCC2c3ccccc3Cc3ccccc3N2C1.O=C(O)C=CC(=O)O- InChIKey
GUJPQBJNGCYMEC-UHFFFAOYSA-N- Molecular formula
- C22H24N2O4
- Average molar mass
- 380.4 g/mol
- Monoisotopic mass
- 380.17360725
Names & identifiers
- Preferred name
- But-2-enedioic acid--2-methyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azepine (1/1)
- IUPAC
- but-2-enedioic acid;4-methyl-2,4-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
Names & synonyms
85750-27-2DTXSID701006363But-2-enedioic acid--2-methyl-1,2,3,4,4a,9-hexahydrodibenzo[c,f]pyrimido[1,6-a]azepine (1/1)
Database identifiers
- CAS
85750-27-2- PubChem CID
- 3086151
- DTXSID
DTXSID701006363- EC Number
- 288-554-1
Properties
Computed structural properties
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 461
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Compound notes
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