Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl)-6-methoxy-, 4-methylbenzenesulfonate (1:1)
Basic information
- CAS
36437-64-6- Standard SMILES
CCN1C(=CC=CC=Cc2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
CXFAVNYDTVGWAG-UHFFFAOYSA-M- Molecular formula
- C32H34N2O5S3
- Average molar mass
- 622.8 g/mol
- Monoisotopic mass
- 622.16298571
Names & identifiers
- Preferred name
- Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl)-6-methoxy-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 3-ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
Names & synonyms
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-6-methoxy-, salt with 4-methylbenzenesulfonic acid (1:1)Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadienyl]-6-methoxy-, salt with 4-methylbenzenesulfonic acid (1:1)DTXSID5067978Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl)-6-methoxy-, 4-methylbenzenesulfonate (1:1)RefChem:118643DTXCID7039175Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-6-methoxy-, 4-methylbenzenesulfonate (1:1)CXFAVNYDTVGWAG-UHFFFAOYSA-M
Database identifiers
- CAS
36437-64-6- PubChem CID
- 118977
- DTXSID
DTXSID5067978
Properties
Computed structural properties
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 821
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-ethyl-2-[5-(3-ethyl-6-methoxy-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-6-methoxy-, 4-methylbenzenesulfonate (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…