1-Ethyl-2-((3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)quinolinium
Basic information
- CAS
63912-44-7- Standard SMILES
CC[n+]1c(/C=C2\Sc3ccccc3N2CCCCS(=O)(=O)[O-])ccc2ccccc21- InChIKey
DCTMOORIUHYEPD-UHFFFAOYSA-N- Molecular formula
- C23H24N2O3S2
- Average molar mass
- 440.6 g/mol
- Monoisotopic mass
- 440.12283498
Names & identifiers
- Preferred name
- 1-Ethyl-2-((3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)quinolinium
- IUPAC
- 4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
Names & synonyms
EINECS 264-562-063912-44-71-Ethyl-2-((3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)quinolinium
Database identifiers
- CAS
63912-44-7- PubChem CID
- 6454752
- EC Number
- 264-562-0
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 692
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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