3-(5-methoxy-2-{2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]prop-1-en-1-yl}thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-(5-methoxy-2-{2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]prop-1-en-1-yl}thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-(5-methoxy-2-{2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]prop-1-en-1-yl}thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 1313-0084 |
| Compound Name: | 3-(5-methoxy-2-{2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2(3H)-ylidene]prop-1-en-1-yl}thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 814.07 |
| Molecular Formula: | C33 H32 N2 O8 S4 |
| Salt: | (C2H5)3N |
| Smiles: | C/C(=C\c1[n+](CCCS([O-])(=O)=O)c2c(cc(c3ccsc23)OC)s1)/C=C1/N(CCCS(O)(=O)=O)c2cc(ccc2O1)c1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 4.2849 |
| logD: | -5.1414 |
| logSw: | -4.4668 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 103.94 |
| InChI Key: | WUGXMTNVGOYFLG-UHFFFAOYSA-N |