3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-6-methoxy-1,3-benzothiazol-3-ium--iodide (1/1)
Chemical Structure Depiction of
3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-6-methoxy-1,3-benzothiazol-3-ium--iodide (1/1)
3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-6-methoxy-1,3-benzothiazol-3-ium--iodide (1/1)
Compound characteristics
| Compound ID: | 1439-0234 |
| Compound Name: | 3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-6-methoxy-1,3-benzothiazol-3-ium--iodide (1/1) |
| Molecular Weight: | 612.55 |
| Molecular Formula: | C25 H29 N2 O4 S2 |
| Salt: | I- |
| Smiles: | CC/C(=C\c1[n+](CCO)c2ccc(cc2s1)OC)/C=C1/N(CCO)c2ccc(cc2S1)OC |
| Stereo: | ACHIRAL |
| logP: | 5.1943 |
| logD: | 5.1943 |
| logSw: | -5.0716 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 51.048 |
| InChI Key: | QZTFAUYPDZBYBU-UHFFFAOYSA-N |