3-{2-[(3-ethyl-5-{2-[5-methyl-4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2(3H)-ylidene]ethylidene}-4-oxo-1,3-thiazolidin-2-ylidene)methyl]-5-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl}propane-1-sulfonate--N,N -diethylethanamine (1/1)
Chemical Structure Depiction of
3-{2-[(3-ethyl-5-{2-[5-methyl-4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2(3H)-ylidene]ethylidene}-4-oxo-1,3-thiazolidin-2-ylidene)methyl]-5-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl}propane-1-sulfonate--N,N -diethylethanamine (1/1)
3-{2-[(3-ethyl-5-{2-[5-methyl-4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2(3H)-ylidene]ethylidene}-4-oxo-1,3-thiazolidin-2-ylidene)methyl]-5-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl}propane-1-sulfonate--N,N -diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 2324-0185 |
| Compound Name: | 3-{2-[(3-ethyl-5-{2-[5-methyl-4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2(3H)-ylidene]ethylidene}-4-oxo-1,3-thiazolidin-2-ylidene)methyl]-5-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl}propane-1-sulfonate--N,N -diethylethanamine (1/1) |
| Molecular Weight: | 861.2 |
| Molecular Formula: | C34 H37 N3 O7 S5 |
| Salt: | (C2H5)3N |
| Smiles: | CCN1/C(=C/c2[n+](CCCS([O-])(=O)=O)c(c3ccccc3)c(C)s2)SC(=C/C=C2/N(CCCS(O)(=O)=O)C(=C(C)S2)c2ccccc2)/C1=O |
| Stereo: | ACHIRAL |
| logP: | 3.9653 |
| logD: | -5.461 |
| logSw: | -3.8553 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 103.855 |
| InChI Key: | NCLUOHODYBNCIB-UOJDGNAJSA-N |