3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-5,5-dimethyl-, (+-)-, (Z)-2-butenedioate (1:1)
Basic information
- CAS
87255-59-2- Standard SMILES
CC1(C)CC(=O)n2c3c(c4ccccc42)CCNC3C1.O=C(O)/C=C/C(=O)O- InChIKey
ABJVDDQNZCHFGS-WLHGVMLRSA-N- Molecular formula
- C21H24N2O5
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.16852187
Names & identifiers
- Preferred name
- 3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-5,5-dimethyl-, (+-)-, (Z)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;7,7-dimethyl-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-5,5-dimethyl-, (+-)-, (Z)-2-butenedioate (1:1)87255-59-2RefChem:1066160
Database identifiers
- CAS
87255-59-2- PubChem CID
- 6448433
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 538
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Compound notes
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