Basic information
- CAS
1092970-14-3- Standard SMILES
COc1ccc(/C([O-])=C(/C(=S)Nc2cccc(C)c2)[n+]2cccc(Br)c2)cc1- InChIKey
WMRQZRCDMNMLOR-UHFFFAOYSA-N- Molecular formula
- C22H19BrN2O2S
- Average molar mass
- 455.4 g/mol
- Monoisotopic mass
- 454.03506
Names & identifiers
- Preferred name
- (E)-2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-sulfanylideneprop-1-en-1-olate
- IUPAC
- (E)-2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-sulfanylideneprop-1-en-1-olate
Names & synonyms
AKOS001051571AKOS030751006Z56913162
Database identifiers
- CAS
1092970-14-3- PubChem CID
- 6116331
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 563
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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