3-[2-[[3-(3-Sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
Basic information
- CAS
65072-45-9- Standard SMILES
O=S(=O)([O-])CCC[n+]1c(C=C2Sc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21- InChIKey
KPMOTKVHMBUWQP-UHFFFAOYSA-N- Molecular formula
- C23H24N2O6S3
- Average molar mass
- 520.6 g/mol
- Monoisotopic mass
- 520.07965001
Overview
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Names & identifiers
- Preferred name
- 3-[2-[[3-(3-Sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
- IUPAC
- 3-[2-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
Database identifiers
- CAS
65072-45-9- PubChem CID
- 103140
- DTXSID
DTXSID3070179
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 914
Related reactions
0 records
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Compound notes
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