PDB CCD ID: | JF4 |
Number of entries in BioLiP: | 4 |
Chemical formula: | C14 H26 N |
InChI: | InChI=1S/C14H25N/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14-/m1/s1 |
InChIKey: | YWWMOEVECQBYFY-HZSPNIEDSA-O |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | CC1CCCC2([NH+]1CC(CC2)C(=C)C)C | OpenEye OEToolkits 1.7.6 | C[C@@H]1CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C | ACDLabs 12.01 | C=C(/C2CCC1(CCCC(C)[NH+]1C2)C)C | CACTVS 3.370 | C[C@@H]1CCC[C@]2(C)CC[C@@H](C[NH+]12)C(C)=C | CACTVS 3.370 | C[CH]1CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C |
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Name: | (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium |