BH8
Summary
| Name: | hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| Formula: | C15 H30 N2 O6 P2 |
| Formal charge: | 0 |
| Formula weight: | 396.356 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| OpenEye OEToolkits | 1.7.6 | [2-(3-decylimidazol-3-ium-1-yl)-1-phosphono-ethyl]-oxidanyl-phosphinate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23) |
| InChIKey | InChI | 1.03 | GYTSEUQBLYSXFG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-] |
