714
Summary
| Name: | 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium |
| Formula: | C15 H28 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 396.333 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium |
| OpenEye OEToolkits | 1.5.0 | [2-(3-octoxypyridin-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(OCCCCCCCC)c1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.341 | CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H27NO7P2/c1-2-3-4-5-6-7-11-23-14-9-8-10-16(12-14)13-15(24(17,18)19)25(20,21)22/h8-10,12,15H,2-7,11,13H2,1H3,(H3-,17,18,19,20,21,22)/p+1 |
| InChIKey | InChI | 1.03 | LHMVFOHKYRNCBN-UHFFFAOYSA-O |
