3-(5-methyl-2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-(5-methyl-2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-(5-methyl-2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 4311-2188 |
| Compound Name: | 3-(5-methyl-2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 625.82 |
| Molecular Formula: | C22 H24 N2 O7 S3 |
| Salt: | (C2H5)3N |
| Smiles: | Cc1ccc2c(c1)[n+](CCCS([O-])(=O)=O)c(/C=C1/N(CCCS(O)(=O)=O)c3ccccc3O1)s2 |
| Stereo: | ACHIRAL |
| logP: | 0.9061 |
| logD: | -8.5202 |
| logSw: | -2.1144 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 96.059 |
| InChI Key: | DNWYZVQADUXRAB-UHFFFAOYSA-N |