QAF
Summary
| Name: | {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate) |
| Formula: | C13 H16 N O6 P2 |
| Formal charge: | -3 |
| Formula weight: | 344.217 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate) |
| OpenEye OEToolkits | 1.7.6 | [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphonato-ethyl]-bis(oxidanidyl)-oxidanylidene-$l^{5}-phosphane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1 |
| InChI | InChI | 1.03 | InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3 |
| InChIKey | InChI | 1.03 | SRPWAHINDKLPAE-UHFFFAOYSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 |
| SMILES | CACTVS | 3.385 | CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] |
