3-(2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}naphtho[1,2-d][1,3]oxazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-(2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}naphtho[1,2-d][1,3]oxazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-(2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}naphtho[1,2-d][1,3]oxazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 4311-2173 |
| Compound Name: | 3-(2-{[3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]methyl}naphtho[1,2-d][1,3]oxazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 645.79 |
| Molecular Formula: | C25 H24 N2 O8 S2 |
| Salt: | (C2H5)3N |
| Smiles: | C(CN1/C(=C/c2[n+](CCCS([O-])(=O)=O)c3c4ccccc4ccc3o2)Oc2ccccc12)CS(O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.1328 |
| logD: | -8.2935 |
| logSw: | -2.5631 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 103.599 |
| InChI Key: | AIGZPWUMMASMFU-UHFFFAOYSA-N |