1SV
Summary
| Name: | (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium |
| Formula: | C13 H22 N |
| Formal charge: | 1 |
| Formula weight: | 192.32 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium |
| OpenEye OEToolkits | 1.7.6 | (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinolin-1-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C |
| InChI | InChI | 1.03 | InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | IUOUFRPMLZKTGM-WCQYABFASA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=C)[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1 |
| SMILES | CACTVS | 3.370 | CC(=C)[CH]1CC[C]2(C)CCC[NH+]=C2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=C)[C@H]1CC[C@]2(CCC[NH+]=C2C1)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=C)C1CCC2(CCC[NH+]=C2C1)C |
