VF2
Summary
| Name: | 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline |
| Formula: | C22 H30 Cl N2 |
| Formal charge: | 1 |
| Formula weight: | 357.94 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{E})-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-aniline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1 |
| InChIKey | InChI | 1.03 | WTHMXSWCQZGWBE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCCCl)cc2)cc1 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)/C=C/c2cc[n+](cc2)CCCCCCCCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)C=Cc2cc[n+](cc2)CCCCCCCCl |
