2,5-Cyclohexadiene-1,4-dione, 2-(methylamino)-5-(((1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-
Basic information
- CAS
83995-05-5- Standard SMILES
CNC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=CC1=O- InChIKey
AGVBOCPGXNSSLL-NRVXSKMLSA-N- Molecular formula
- C22H31NO2
- Average molar mass
- 341.5 g/mol
- Monoisotopic mass
- 341.23547923
Names & identifiers
- Preferred name
- 2,5-Cyclohexadiene-1,4-dione, 2-(methylamino)-5-(((1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-
- IUPAC
- 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
Names & synonyms
83995-05-52,5-Cyclohexadiene-1,4-dione, 2-(methylamino)-5-(((1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-CHEMBL514750SCHEMBL31535992DTXSID902328782,5-Cyclohexadiene-1,4-dione,3-(methylamino)-5-[(1,2,3,4,4a,7,8, 8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl] 4'-METHYLAMINO AVARONE2-(Methylamino)-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
Database identifiers
- CAS
83995-05-5- PubChem CID
- 158602
- DTXSID
DTXSID90232878- ChEMBL
CHEMBL514750- Nikkaji
- J409.309G
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 699
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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