DCJ
Summary
| Name: | N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM |
| Synonyms: | HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE |
| Formula: | C14 H18 N5 O5 |
| Formal charge: | 1 |
| Formula weight: | 336.323 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2-hydroxy-N,N-dimethylethanaminium |
| OpenEye OEToolkits | 1.9.2 | [1-(2,6-dicarboxypyridin-4-yl)-1,2,3-triazol-4-yl]methyl-(2-hydroxyethyl)-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+](CCO)(C)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H17N5O5/c1-19(2,3-4-20)8-9-7-18(17-16-9)10-5-11(13(21)22)15-12(6-10)14(23)24/h5-7,20H,3-4,8H2,1-2H3,(H-,21,22,23,24)/p+1 |
| InChIKey | InChI | 1.03 | AQWWXXIJXFAABJ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(=O)O)C(=O)O |
