PB6
Summary
| Name: | 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium |
| Formula: | C11 H18 N O6 P2 |
| Formal charge: | 1 |
| Formula weight: | 322.211 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium |
| OpenEye OEToolkits | 1.6.1 | [2-[3-[(E)-but-1-enyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1 |
| SMILES_CANONICAL | CACTVS | 3.352 | CC/C=C/c1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.352 | CCC=Cc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC/C=C/c1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC=Cc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+ |
| InChIKey | InChI | 1.03 | QYIWBGUVYSKCTG-HWKANZROSA-O |
