C6M
Summary
| Name: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
| Formula: | C10 H18 N O6 P2 |
| Formal charge: | 1 |
| Formula weight: | 310.201 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
| OpenEye OEToolkits | 2.0.7 | [1-phosphono-2-(1-propylpyridin-1-ium-2-yl)ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 |
| InChIKey | InChI | 1.06 | KNULKELAVSFYBS-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCC[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O |
