AVJ
Summary
| Name: | N,N,N-trimethyl-histidine |
| Synonyms: | Hercynine |
| Formula: | C9 H16 N3 O2 |
| Formal charge: | 1 |
| Formula weight: | 198.242 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-carboxy-2-(1H-imidazol-5-yl)-N,N,N-trimethylethanaminium |
| OpenEye OEToolkits | 1.7.6 | [(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1cncn1)[N+](C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | GPPYTCRVKHULJH-QMMMGPOBSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O |
