3-(2-{[1-(3-sulfopropyl)quinolin-4(1H)-ylidene]methyl}-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-(2-{[1-(3-sulfopropyl)quinolin-4(1H)-ylidene]methyl}-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-(2-{[1-(3-sulfopropyl)quinolin-4(1H)-ylidene]methyl}-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 4311-2358 |
| Compound Name: | 3-(2-{[1-(3-sulfopropyl)quinolin-4(1H)-ylidene]methyl}-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 605.77 |
| Molecular Formula: | C23 H24 N2 O7 S2 |
| Salt: | (C2H5)3N |
| Smiles: | C(CN1C=C/C(=C/c2[n+](CCCS([O-])(=O)=O)c3ccccc3o2)c2ccccc12)CS(O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.2194 |
| logD: | -9.2069 |
| logSw: | -2.3305 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.05 |
| InChI Key: | QIQLSYCMYSRUHU-UHFFFAOYSA-N |