[1-(3-Phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Basic information
- Standard SMILES
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1- InChIKey
ASMXXROZKSBQIH-UHFFFAOYSA-N- Molecular formula
- C26H30NO4S2+
- Average molar mass
- 484.7 g/mol
Names & identifiers
- Preferred name
- [1-(3-Phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
- IUPAC
- [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Names & synonyms
SCHEMBL72140NS00004667
Database identifiers
- PubChem CID
- 11467167
- Nikkaji
- J3.621.387F
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 1
- Complexity
- 647
Related reactions
2 records
Compound notes
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