3-ethyl-2-{[7-methyl-1-(3-sulfopropyl)quinolin-2(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium--iodide (1/1)
Chemical Structure Depiction of
3-ethyl-2-{[7-methyl-1-(3-sulfopropyl)quinolin-2(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium--iodide (1/1)
3-ethyl-2-{[7-methyl-1-(3-sulfopropyl)quinolin-2(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium--iodide (1/1)
Compound characteristics
| Compound ID: | 4400-0122 |
| Compound Name: | 3-ethyl-2-{[7-methyl-1-(3-sulfopropyl)quinolin-2(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium--iodide (1/1) |
| Molecular Weight: | 568.5 |
| Molecular Formula: | C23 H25 N2 O3 S2 |
| Salt: | I- |
| Smiles: | CC[n+]1c2ccccc2sc1\C=C1/C=Cc2ccc(C)cc2N1CCCS(O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3437 |
| logD: | -5.0826 |
| logSw: | -4.2495 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 45.088 |
| InChI Key: | ACVBIIZLCKRPPY-UHFFFAOYSA-O |