N,N-dibutylbutan-1-aminium--3-[5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonate (1/1)
Chemical Structure Depiction of
N,N-dibutylbutan-1-aminium--3-[5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonate (1/1)
N,N-dibutylbutan-1-aminium--3-[5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonate (1/1)
Compound characteristics
| Compound ID: | 1365-0109 |
| Compound Name: | N,N-dibutylbutan-1-aminium--3-[5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonate (1/1) |
| Molecular Weight: | 886.18 |
| Molecular Formula: | C37 H35 N2 O8 S2 |
| Salt: | (C4H9)3NH+ |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2cc(ccc2o1)c1ccccc1)/C=C1/N(CCCS([O-])(=O)=O)c2cc(ccc2O1)c1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 4.869 |
| logD: | 4.869 |
| logSw: | -4.6722 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 103.551 |
| InChI Key: | WBJFYAXVVHNETH-UHFFFAOYSA-M |