2-{[5,6-dimethyl-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium--iodide (1/1)
Chemical Structure Depiction of
2-{[5,6-dimethyl-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium--iodide (1/1)
2-{[5,6-dimethyl-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium--iodide (1/1)
Compound characteristics
| Compound ID: | 7771-0741 |
| Compound Name: | 2-{[5,6-dimethyl-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium--iodide (1/1) |
| Molecular Weight: | 492.44 |
| Molecular Formula: | C21 H21 N2 S2 |
| Salt: | I- |
| Smiles: | Cc1cc2c(cc1C)SC(=C/c1[n+](C)c3ccccc3s1)\N2CC=C |
| Stereo: | ACHIRAL |
| logP: | 6.4127 |
| logD: | 6.4127 |
| logSw: | -5.8259 |
| Hydrogen bond acceptors count: | 1 |
| Polar surface area: | 3.4812 |
| InChI Key: | ALNAUAYNHCYLRZ-UHFFFAOYSA-N |