PVZ
Summary
| Name: | [1-hydroxy-2-(1-nonyl-1H-3lambda~5~-imidazol-3-yl)ethane-1,1-diyl]bis(phosphonic acid) |
| Formula: | C14 H29 N2 O7 P2 |
| Formal charge: | 1 |
| Formula weight: | 399.337 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-hydroxy-2,2-diphosphonoethyl)-1-nonyl-1H-imidazol-3-ium |
| OpenEye OEToolkits | 1.7.6 | [2-(3-nonylimidazol-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)CCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C14H28N2O7P2/c1-2-3-4-5-6-7-8-9-15-10-11-16(13-15)12-14(17,24(18,19)20)25(21,22)23/h10-11,13,17H,2-9,12H2,1H3,(H3-,18,19,20,21,22,23)/p+1 |
| InChIKey | InChI | 1.03 | ANVJZSKZYXLDSP-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O |
