Basic information
- CAS
77539-57-2- Standard SMILES
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC(=O)c3ccccc3)cc12- InChIKey
RMIORKZWPHXLKV-UHFFFAOYSA-N- Molecular formula
- C26H26N2O3
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.1943427
Names & identifiers
- Preferred name
- 9-Hydroxycinchonan-6'-yl benzoate
- IUPAC
- [4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] benzoate
- English name
- [4-[(5-ethenyl-1-azabicyclo[2.2.2]oct-7-yl)-hydroxy-methyl]quinolin-6- yl] benzoate
- Molecular formula
- C26H26N2O3
- Molecular weight
- 0
Names & synonyms
77539-57-2DTXSID709987489-Hydroxycinchonan-6'-yl benzoateRefChem:1075000DTXCID8014257306'-BenzoyloxycincholineCinchonan-6',9-diol, 6'-benzoate, (9S)-CINCHONINE, 6'-HYDROXY-, 6'-BENZOATE[4-[(5-ethenyl-1-azabicyclo[2.2.2]oct-7-yl)-hydroxy-methyl]quinolin-6- yl] benzoate
Database identifiers
- CAS
77539-57-2- PubChem CID
- 53675
- DTXSID
DTXSID70998748
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 649
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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