C6J
Summary
| Name: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
| Formula: | C8 H14 N O6 P2 |
| Formal charge: | 1 |
| Formula weight: | 282.147 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
| OpenEye OEToolkits | 2.0.7 | [2-(1-methylpyridin-1-ium-2-yl)-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1 |
| InChIKey | InChI | 1.06 | DNSXFQJOCNECTD-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O |
