2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5,6-dimethyl-3-(3-sulphonatopropyl)benzothiazolium
Basic information
- CAS
7691-71-6- Standard SMILES
CC[n+]1c(/C=C(C)/C=C2\Sc3cc(C)c(C)cc3N2CCCS(=O)(=O)[O-])sc2ccccc21- InChIKey
BCISOBKQMRFGRW-UHFFFAOYSA-N- Molecular formula
- C25H28N2O3S3
- Average molar mass
- 500.7 g/mol
- Monoisotopic mass
- 500.12620628
Names & identifiers
- Preferred name
- 2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5,6-dimethyl-3-(3-sulphonatopropyl)benzothiazolium
- IUPAC
- 3-[(2Z)-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
Names & synonyms
7691-71-6EINECS 231-702-72-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5,6-dimethyl-3-(3-sulphonatopropyl)benzothiazoliumDTXSID501103624Benzothiazolium, 2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5,6-dimethyl-3-(3-sulfopropyl)-, inner salt
Database identifiers
- CAS
7691-71-6- PubChem CID
- 5485652
- DTXSID
DTXSID501103624- EC Number
- 231-702-7
- Nikkaji
- J326.513G
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 840
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