B71
Summary
| Name: | 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM |
| Synonyms: | 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID |
| Formula: | C17 H32 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 424.386 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(decyloxy)-1-(2,2-diphosphonoethyl)pyridinium |
| OpenEye OEToolkits | 1.5.0 | [2-(3-decoxypyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1 |
| InChIKey | InChI | 1.03 | QYJHUOZDBUEKQC-UHFFFAOYSA-O |
