3-[5-methyl-2-(2-{[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-[5-methyl-2-(2-{[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-[5-methyl-2-(2-{[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 2324-0151 |
| Compound Name: | 3-[5-methyl-2-(2-{[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 772.08 |
| Molecular Formula: | C32 H34 N2 O6 S4 |
| Salt: | (C2H5)3N |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2cc(C)ccc2s1)/C=C1/N(CCCS(O)(=O)=O)c2cc(ccc2S1)c1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 4.549 |
| logD: | -4.8773 |
| logSw: | -4.2898 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.497 |
| InChI Key: | RBBBPCYOUGTPNN-UHFFFAOYSA-N |