CTK5H9564
4-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
Also Known As: EINECS 308-171-6|2-(2-((5,6-Dimethoxy-3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-3-ethyl-5,6-dimethylbenzothiazolium|2-[2-[[5,6-DIMETHOXY-3-(4-SULFONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM|2-[2-[[5,6-dimethoxy-3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-ethyl-5,6-dimethylbenzothiazolium|4-(2-{2-[(3-Ethyl-5,6-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
| Molecular Formula | C29H36N2O5S3 |
|---|---|
| Molecular Weight | 588.17865 g/mol |
| LogP | 6.41524 |
| Topological Polar Surface Area | 82.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 588.17865 |
| Monoisotopic Mass | 588.17865 |
| Heavy Atoms | 39 |
| Complexity | 1540.2235 |
Chemical Identifiers
| CAS Number | 97889-92-4 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=C(C(=C4)C)C)CC |
Product Overview
CTK5H9564 (CAS 97889-92-4), with molecular formula C29H36N2O5S3 and molecular weight 588.17865 g/mol. IUPAC: 4-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.