3-(2-{[5-chloro-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-(2-{[5-chloro-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-(2-{[5-chloro-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: | 4311-2180 |
| Compound Name: | 3-(2-{[5-chloro-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: | 646.24 |
| Molecular Formula: | C21 H21 Cl N2 O7 S3 |
| Salt: | (C2H5)3N |
| Smiles: | C(CN1/C(=C/c2[n+](CCCS([O-])(=O)=O)c3ccccc3s2)Oc2ccc(cc12)[Cl])CS(O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.089 |
| logD: | -8.3373 |
| logSw: | -2.4416 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 96.059 |
| InChI Key: | PXNJSIKBSRYEAG-UHFFFAOYSA-N |