JF1
Summary
Name: | (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium |
Formula: | C14 H26 N |
Formal charge: | 1 |
Formula weight: | 208.363 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium |
OpenEye OEToolkits | 1.7.6 | (1S,8S,9aR)-1,9a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C |
InChI | InChI | 1.03 | InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m0/s1 |
InChIKey | InChI | 1.03 | XJMHVRNRJICXTC-MELADBBJSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1CCC[NH+]2CC[C@@H](C[C@]12C)C(C)=C |
SMILES | CACTVS | 3.370 | C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC[NH+]2C1(CC(CC2)C(=C)C)C |