1-Ethyl-6-methyl-2-((5-methyl-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)quinolinium
Basic information
- CAS
35501-73-6- Standard SMILES
CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CCCS(=O)(=O)[O-])ccc2cc(C)ccc21- InChIKey
WZUVGBPLPGVISO-UHFFFAOYSA-N- Molecular formula
- C24H26N2O3S2
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.13848504
Names & identifiers
- Preferred name
- 1-Ethyl-6-methyl-2-((5-methyl-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)quinolinium
- IUPAC
- 3-[(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
Names & synonyms
35501-73-61-Ethyl-6-methyl-2-((5-methyl-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)quinoliniumEINECS 252-596-93-[(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
Database identifiers
- CAS
35501-73-6- PubChem CID
- 16205083
- EC Number
- 252-596-9
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 737
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Compound notes
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