DIQ
Summary
| Name: | 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID |
| Formula: | C11 H19 N O2 |
| Formal charge: | 0 |
| Formula weight: | 197.274 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,4aS,8aS)-2-methyldecahydroisoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C2N(CC1CCCCC1C2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O |
| SMILES | CACTVS | 3.341 | CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1CC2CCCCC2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1 |
| InChIKey | InChI | 1.03 | YKQLYDHGCIEUMU-AEJSXWLSSA-N |
