B73
Summary
| Name: | 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium |
| Formula: | C17 H35 N2 O6 P2 |
| Formal charge: | 1 |
| Formula weight: | 425.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium |
| OpenEye OEToolkits | 1.7.0 | [2-(3-dodecylimidazol-1-ium-1-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)C[n+]1ccn(c1)CCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H34N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19(16-18)15-17(26(20,21)22)27(23,24)25/h13-14,16-17H,2-12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1 |
| InChIKey | InChI | 1.03 | LPGGFVFFIYFOME-UHFFFAOYSA-O |
