Basic information
- CAS
125356-66-3- Standard SMILES
CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C- InChIKey
GBCXKHLKJHRTAB-HKBOAZHASA-N- Molecular formula
- C21H35NO
- Average molar mass
- 317.5 g/mol
- Monoisotopic mass
- 317.27186474
Names & identifiers
- Preferred name
- (+)-Preussin
- IUPAC
- (2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol
- English name
- 1-Methyl-2β-benzyl-5β-nonylpyrrolidine-3β-ol
- Molecular formula
- C21H35NO
- Molecular weight
- 317.51
Names & synonyms
(+)-Preussin125356-66-3PreussinePreussinSCHEMBL301305901-Methyl-2β-benzyl-5β-nonylpyrrolidine-3β-ol(2S)-1-Methyl-5β-nonyl-2β-benzylpyrrolidin-3β-ol3-Pyrrolidinol, 1-methyl-5-nonyl-2-(phenylmethyl)-, (2S,3S,5R)-
Database identifiers
- CAS
125356-66-3- PubChem CID
- 180318
- Nikkaji
- J376.564D
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 48.5 · 48.5-49.5 °C
- Boiling point
- 432.1 · 432.1±28.0 °C(Predicted)
- Density
- 0.967 · 0.967±0.06 g/cm3(Predicted)
- pka
- 14.95 · 14.95±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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