Basic information
- Standard SMILES
COc1ccc(CNC(C(=O)O[C@H]2C[N+]3(CC(=O)c4cccs4)CCC2CC3)c2ccccc2)cc1.COc1ccc(CNC(C(=O)O[C@H]2C[N+]3(CC(=O)c4cccs4)CCC2CC3)c2ccccc2)cc1.O=C[O-].O=C[O-]- InChIKey
UKISRRAFGDIWQR-HNVFMURGSA-L- Molecular formula
- C60H68N4O12S2
- Average molar mass
- 1,101.3 g/mol
Names & identifiers
- Preferred name
- (R)-3-[2-(4-methoxy-benzylamino)-2-phenyl-acetoxy]-1-(2-oxo-2-thiophen-2-yl-ethyl)-1-azonia-bicyclo[2.2.2]octane formate formate
- IUPAC
- bis([(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(4-methoxyphenyl)methylamino]-2-phenylacetate) diformate
Names & synonyms
SCHEMBL2998168UKISRRAFGDIWQR-HNVFMURGSA-L(R)-3-[2-(4-methoxy-benzylamino)-2-phenyl-acetoxy]-1-(2-oxo-2-thiophen-2-yl-ethyl)-1-azonia-bicyclo[2.2.2]octane formate formate
Database identifiers
- PubChem CID
- 86643232
Properties
Computed structural properties
- Topological polar surface area
- 266 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 22
- Heavy atoms
- 78
- Formal charge
- 0
- Complexity
- 749
Related reactions
2 records
Compound notes
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