AC1NWBT3
(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
Also Known As: 3,3'-Diethylthiatricarbocyanine|5-Bromo-4-chloro-2-methoxy-benzoicacid|NCGC00245815-01|J1.579.605G|Benzothiazolium, 3-ethyl-2-(7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrienyl)-,|3-ETHYL-2-[(1E,3E,5E)-7-[(2E)-3-ETHYL-2,3-DIHYDRO-1,3-BENZOTHIAZOL-2-YLIDENE]HEPTA-1,3,5-TRIEN-1-YL]-1,3-BENZOTHIAZOL-3-IUM|(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole|2-[(1E,3E,7E)-7-(3-Ethyl-2,3-dihydrobenzothiazole-2-ylidene)-1,3,5-heptatrienyl]-3-ethylbenzothiazole-3-ium|3-ethyl-2-[(1E,3E)-7-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium
| Molecular Formula | C25H25N2S2+ |
|---|---|
| Molecular Weight | 417.1459 g/mol |
| LogP | 6.8079 |
| Topological Polar Surface Area | 7.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 417.1459 |
| Monoisotopic Mass | 417.1459 |
| Heavy Atoms | 29 |
| Complexity | 1118.8087 |
Chemical Identifiers
| CAS Number | 32003-36-4 |
|---|---|
| SMILES | CCN\1C2=CC=CC=C2S/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC |
Product Overview
AC1NWBT3 (CAS 32003-36-4), with molecular formula C25H25N2S2+ and molecular weight 417.1459 g/mol. IUPAC: (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole.