Hydroxy(phenyl)acetic acid--cinchonan-9-ol (1/1)
Basic information
- CAS
69470-37-7- Standard SMILES
C=CC1C[NH+]2CCC1CC2C(O)c1ccnc2ccccc12.O=C([O-])C(O)c1ccccc1- InChIKey
XBTKTVWGGJAGRB-UHFFFAOYSA-N- Molecular formula
- C27H30N2O4
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.22055744
Names & identifiers
- Preferred name
- Hydroxy(phenyl)acetic acid--cinchonan-9-ol (1/1)
- IUPAC
- (5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;2-hydroxy-2-phenylacetate
Names & synonyms
RefChem:1087046DTXCID40141653569470-37-7DTXSID50989412Hydroxy(phenyl)acetic acid--cinchonan-9-ol (1/1)Cinchonan-9-ol, (9S)-, mono(alpha-hydroxybenzeneacetate) (salt)NSC 78390
Database identifiers
- CAS
69470-37-7- PubChem CID
- 50575
Properties
Computed structural properties
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 545
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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