3-(5,6-dimethyl-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-(5,6-dimethyl-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-(5,6-dimethyl-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: | 4311-2194 |
| Compound Name: | 3-(5,6-dimethyl-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: | 639.85 |
| Molecular Formula: | C23 H26 N2 O7 S3 |
| Salt: | (C2H5)3N |
| Smiles: | Cc1cc2c(cc1C)sc(/C=C1/N(CCCS(O)(=O)=O)c3ccccc3O1)[n+]2CCCS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.4622 |
| logD: | -7.9641 |
| logSw: | -2.2853 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 96.059 |
| InChI Key: | XTXGEQXTFXLHNF-UHFFFAOYSA-N |