K9H
Summary
| Name: | {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid) |
| Formula: | C17 H31 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 423.378 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.2 | [2-(5-decoxypyridin-3-yl)-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.03 | CXNUSEYMNGPVLV-UHFFFAOYSA-N |
