Basic information
- CAS
58261-35-1- Standard SMILES
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1(O)CC(C)C- InChIKey
JVARZFNONJRRCQ-UHFFFAOYSA-N- Molecular formula
- C21H33NO3
- Average molar mass
- 347.5 g/mol
- Monoisotopic mass
- 347.24604391
Names & identifiers
- Preferred name
- Ro 1-9564
- IUPAC
- 3-ethyl-9,10-dimethoxy-2-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
- English name
- 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol
- Molecular formula
- C21H33NO3
- Molecular weight
- 347.49
Names & synonyms
58261-35-1Ro 1-9564RefChem:1795962-hydroxy-3-ethyl-9,10-methylenedioxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine2H-Benzo(a)quinolizin-2-ol, 3-ethyl-1,3,4,6,7,11b-hexahydro-2-isobutyl-9,10-dimethoxy-DTXSID609738222H-Benzo(a)quinolizin-2-ol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-(2-methylpropyl)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-(2-methylpropyl)-2h-benzo[a]quinolizin-2-olDB-3153853-Ethyl-9,10-dimethoxy-2-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-olRo-1-95642H-Benzo[a]quinolizin-2-ol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-(2-methylpropyl)-
Database identifiers
- CAS
58261-35-1- PubChem CID
- 188239
- DTXSID
DTXSID60973822- Nikkaji
- J23.634I
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 472 · 472.0±45.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 14.82 · 14.82±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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