364
Summary
| Name: | 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM |
| Synonyms: | 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM |
| Formula: | C19 H20 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 436.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-biphenyl-3-yl-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium |
| OpenEye OEToolkits | 1.5.0 | [1-hydroxy-2-[3-(3-phenylphenyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(c1ccccc1)ccc2)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1 |
| InChIKey | InChI | 1.03 | SFGYQDTXSJEVCC-UHFFFAOYSA-O |
