A6Z
Summary
| Name: | 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile |
| Formula: | C12 H15 Cl N3 |
| Formal charge: | 1 |
| Formula weight: | 236.721 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1 |
| InChIKey | InChI | 1.03 | BIGOTGAMVFQWPQ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)N2CC[NH+](CC2)CC#N |
| SMILES | CACTVS | 3.385 | Clc1cccc(c1)N2CC[NH+](CC2)CC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N |
