BH3
Summary
| Name: | hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| Formula: | C20 H40 N2 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 466.489 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| OpenEye OEToolkits | 1.7.6 | oxidanyl-[(1R)-2-(3-pentadecylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28) |
| InChIKey | InChI | 1.03 | VYLDLVZXAPQHHS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCC[n+]1ccn(C[C@@H]([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@@H](P(=O)(O)O)P(=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-] |
