3-[[4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
Basic information
- CAS
1231960-46-5- Standard SMILES
COC(=O)c1ccc(/C=C\c2cc[n+](Cc3cccc(C(=O)O)c3)cc2)cc1.[Cl-]- InChIKey
QTLINENTRUIXCW-YSMBQZINSA-N- Molecular formula
- C23H20ClNO4
- Average molar mass
- 409.9 g/mol
- Monoisotopic mass
- 409.1080858
Names & identifiers
- Preferred name
- 3-[[4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
- IUPAC
- 3-[[4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
Database identifiers
- CAS
1231960-46-5- PubChem CID
- 82026366
Properties
Computed structural properties
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 545
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Compound notes
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