KJE
Summary
| Name: | 18-carboxymethoxy-cleaviminium |
| Formula: | C21 H25 N2 O2 |
| Formal charge: | 1 |
| Formula weight: | 337.435 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | ULODILYUCKTWMV-CGTJXYLNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2 |
| SMILES | CACTVS | 3.385 | CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC |
