N-Cyclohexyl-1,6-dimethylergoline-8beta-carboxamide
Basic information
- CAS
121588-80-5- Standard SMILES
CN1C[C@H](C(=O)NC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21- InChIKey
ATUMNIWMIIQOOS-OZOXKJRCSA-N- Molecular formula
- C23H31N3O
- Average molar mass
- 365.5 g/mol
- Monoisotopic mass
- 365.24671262
Names & identifiers
- Preferred name
- N-Cyclohexyl-1,6-dimethylergoline-8beta-carboxamide
- IUPAC
- (6aR,9R,10aR)-N-cyclohexyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
- English name
- Amesergide Impurity 33
- Molecular formula
- C23H31N3O
- Molecular weight
- 365.51
Names & synonyms
CHEMBL160359SCHEMBL9548385DTXSID101197316121588-80-5N-Cyclohexyl-1,6-dimethylergoline-8beta-carboxamideErgoline-8-carboxamide, N-cyclohexyl-1,6-dimethyl-, (8I(2))-Amesergide Impurity 33
Database identifiers
- CAS
121588-80-5- PubChem CID
- 15067916
- DTXSID
DTXSID101197316- ChEMBL
CHEMBL160359- Nikkaji
- J273.407I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 560
Physicochemical properties
- Boiling point
- 607.669 · 607.669±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.296 · 1.296±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.488 · 15.488±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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