G76
Summary
| Name: | [2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate) |
| Formula: | C12 H21 N2 O6 P2 |
| Formal charge: | -3 |
| Formula weight: | 351.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate) |
| OpenEye OEToolkits | 1.7.6 | [2-(3-heptylimidazol-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+]1ccn(c1)CCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3 |
| InChIKey | InChI | 1.03 | GQXQNORVSDKRHM-UHFFFAOYSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] |
