4GA
Summary
| Name: | 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium |
| Formula: | C9 H19 N2 O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 329.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium |
| OpenEye OEToolkits | 1.7.6 | [2-(3-butylimidazol-1-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1 |
| InChIKey | InChI | 1.03 | JCMWHMYRNYPQAZ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
