722
Summary
| Name: | 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium |
| Formula: | C14 H26 N O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 382.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium |
| OpenEye OEToolkits | 1.5.0 | [2-(3-heptoxypyridin-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(OCCCCCCC)c1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.341 | CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H25NO7P2/c1-2-3-4-5-6-10-22-13-8-7-9-15(11-13)12-14(23(16,17)18)24(19,20)21/h7-9,11,14H,2-6,10,12H2,1H3,(H3-,16,17,18,19,20,21)/p+1 |
| InChIKey | InChI | 1.03 | MGVNBEXLLNDMNR-UHFFFAOYSA-O |
