Basic information
- CAS
38211-56-2- Standard SMILES
CC1C[C@H]2CCCC3CCC[C@@H](C1)N32- InChIKey
MOQNYBQLQBMEKL-BPNZPQAUSA-N- Molecular formula
- C13H23N
- Average molar mass
- 193.33 g/mol
- Monoisotopic mass
- 193.18304974
Overview
precoccinelline has been reported in Coccinella septempunctata with data available.
Names & identifiers
- Preferred name
- Precoccinelline
- IUPAC
- (1R,5S)-3-methyl-13-azatricyclo[7.3.1.05,13]tridecane
- English name
- (3aβ,6aβ,9aβ)-Dodecahydro-2α-methylpyrido[2,1,6-de]quinolizine
- Molecular formula
- C13H23N
- Molecular weight
- 193.33
Names & synonyms
Precoccinelline38211-56-2Alkaloid 193CSCHEMBL29679323DTXSID401358755rel-(2r,3aR,6as,9aS)-2-Methyldodecahydropyrido[2,1,6-de]quinolizinePyrido(2,1,6-de)quinolizine, dodecahydro-2-methyl-, (2alpha,3abeta,6aalpha,9abeta)-(3aβ,6aβ,9aβ)-Dodecahydro-2α-methylpyrido[2,1,6-de]quinolizine(2α,3aβ,6aβ,9aβ)-Dodecahydro-2-methylpyrido[2,1,6-de]quinolizine(2β,3aα,6aα,9aα)-Dodecahydro-2-methylpyrido[2,1,6-de]quinolizine(2α,3aβ,6aβ,9aβ)-Dodecahydro-2α-methylpyrido[2,1,6-de]quinolizinePyrido[2,1,6-de]quinolizine, dodecahydro-2-methyl-, (2α,3aβ,6aα,9aβ)-
Database identifiers
- CAS
38211-56-2- PubChem CID
- 181570
- DTXSID
DTXSID401358755- Nikkaji
- J238.650J、J244.558A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 255.5 · 255.5±8.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- pka
- 11.72 · 11.72±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…