Basic information
- CAS
108357-17-1- Standard SMILES
O=C(c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.[Cl-]- InChIKey
HTBDAUVQDFFXCL-UHFFFAOYSA-M- Molecular formula
- C27H23ClN2O5
- Average molar mass
- 490.9 g/mol
- Monoisotopic mass
- 490.1295495
Names & identifiers
- Preferred name
- Pyridinium, 1-(2-hydroxy-3-(4-(4-nitrobenzoyl)phenoxy)propyl)-4-phenyl-, chloride
- IUPAC
- [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone chloride
Names & synonyms
108357-17-11-(2-Hydroxy-3-(4-(4-nitrobenzoyl)phenoxy)propyl)-4-phenylpyridinium chloride1-(2-Hydroxy-3-(p-(p-nitrobenzoyl)phenoxy)propyl)-4-phenylpyridinium chloridePyridinium, 1-(2-hydroxy-3-(4-(4-nitrobenzoyl)phenoxy)propyl)-4-phenyl-, chloride1-[2-hydroxy-3-[p-(p-nitrobenzoyl)phenoxy]propyl]-4-phenylpyridinium chlorideRefChem:376998SCHEMBL10733536DTXSID80910698HTBDAUVQDFFXCL-UHFFFAOYSA-M1-{2-Hydroxy-3-[4-(4-nitrobenzoyl)phenoxy]propyl}-4-phenylpyridin-1-ium chloride
Database identifiers
- CAS
108357-17-1- PubChem CID
- 3065530
- DTXSID
DTXSID80910698
Properties
Computed structural properties
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 638
Related reactions
2 records
Compound notes
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