Basic information
- CAS
42457-53-4- Standard SMILES
CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1- InChIKey
VZWMLCVBIUHDKX-UHFFFAOYSA-N- Molecular formula
- C17H21N2+
- Average molar mass
- 253.36 g/mol
- Monoisotopic mass
- 253.17047368
Overview
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Names & identifiers
- Preferred name
- 2-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-ethylpyridin-1-ium
- IUPAC
- 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
Names & synonyms
GNF-Pf-4643SCHEMBL3385183CHEMBL1197611DTXSID90962502EU-00667492-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-ethylpyridin-1-ium2-{2-[4-(Dimethylamino)phenyl]ethen-1-yl}-1-ethylpyridin-1-ium2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridin-1-ium--iodide (1/1)
Database identifiers
- CAS
42457-53-4- PubChem CID
- 2957
- DTXSID
DTXSID90962502- ChEMBL
CHEMBL1197611
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 7.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 1
- Complexity
- 277
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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