HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 28607Generated: November 3, 2026
6-Methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3-methyl-1,3-benzothiazol-3-ium iodide
https://huagongshe.com/en/chemical/28607
Identifiers & Physical Properties
| CAS No. | 17578-95-9 |
|---|
| Molecular formula | C23H23IN2O2S2 |
|---|
| Average molar mass | 550.5 g/mol |
|---|
| Monoisotopic mass | 550.02457 g/mol |
|---|
| SMILES | COc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OC)ccc3[n+]1C)N2C.[I-] |
|---|
| InChIKey | AGJFSPHBPTZZBM-UHFFFAOYSA-M |
|---|
| PubChem CID | 28607 |
|---|
| DTXSID | DTXSID50938703 |
|---|
Chemical & Physical Properties
| Topological polar surface area | 79.1 |
|---|
| Hydrogen bond donors | 0 |
|---|
| Hydrogen bond acceptors | 6 |
|---|
| Rotatable bonds | 5 |
|---|
| Heavy atoms | 30 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 601 |
|---|
![6-Methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3-methyl-1,3-benzothiazol-3-ium iodide molecular structure](/img/chemical/28607.png)