3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-3,5,5-trimethyl-, (+-)-, (Z)-2-butenedioate (1:1)
Basic information
- CAS
87255-64-9- Standard SMILES
CN1CCc2c3n(c4ccccc24)C(=O)CC(C)(C)CC31.O=C(O)/C=C/C(=O)O- InChIKey
HHBORIUFWGZHLQ-WLHGVMLRSA-N- Molecular formula
- C22H26N2O5
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.18417193
Names & identifiers
- Preferred name
- 3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-3,5,5-trimethyl-, (+-)-, (Z)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;4,7,7-trimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
Names & synonyms
3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-3,5,5-trimethyl-, (+-)-, (Z)-2-butenedioate (1:1)87255-64-9RefChem:1066159
Database identifiers
- CAS
87255-64-9- PubChem CID
- 6448434
Properties
Computed structural properties
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 565
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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