11159010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 1 32 1 35 -1 36 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 31 31 32 32 32 33 33 33 34 34 34 37 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 45 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 57 57 57 58 58 58 23 24 35 59 25 26 35 60 27 28 36 61 29 30 36 62 55 55 55 56 56 56 59 59 59 60 60 60 61 61 61 62 62 62 37 39 43 38 40 44 37 41 45 38 42 46 38 47 63 64 48 65 66 49 67 68 50 69 70 45 71 46 72 73 74 51 75 76 52 77 78 53 79 80 54 81 82 55 83 84 56 85 86 57 87 88 58 89 90 91 92 93 94 95 96 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 11.9448 10.2127 3.4641 1.732 7.5622 7.1962 8.5622 14.9614 13.5954 14.5954 13.6768 12.3108 13.3108 8.4807 8.8467 9.8467 5.1962 3.8301 4.8301 0 0.366 1.366 11.4448 12.4448 9.7128 10.7127 2.9641 3.9641 1.232 2.232 9.7942 12.3633 10.2942 11.8633 11.0788 2.5981 10.6032 11.5543 9.7942 12.3633 10.882 11.2755 8.9852 13.1723 9.2942 12.8633 8.9282 13.2293 10.4753 11.6823 8.9282 13.2293 11.0631 11.0945 8.0622 14.0954 10.6563 11.5012 12.8108 9.3467 4.3301 0.866 10.0063 10.4048 12.1513 11.7527 11.3127 11.396 10.8448 10.7615 8.3956 13.762 8.9298 13.2277 8.7162 8.3176 13.4414 13.8399 10.0446 9.9613 12.113 12.1963 9.1402 9.5388 13.0173 12.6188 11.4937 11.5771 10.6638 10.5805 11.2227 10.4041 10.0899 10.9348 11.7534 12.0676 0.866 0.866 6.9831 6.9831 6.7819 5.4159 5.0498 13.2824 13.6484 11.9164 1.866 2.232 0.5 1.866 0.5 2.232 7.9831 8.3491 6.6171 7.9831 6.6171 8.3491 1.732 0 0 1.732 7.8491 6.1171 6.1171 7.8491 8.9159 9.7824 10.4547 8.2436 0.366 6.4831 9.5036 9.1946 7.9159 10.7824 11.2637 7.4346 9.5036 9.1946 10.4547 8.2436 7.4159 11.2824 12.1773 6.521 6.4159 12.2824 12.9863 5.712 5.9159 12.7824 13.8998 4.7984 1.366 1.366 7.4831 7.4831 7.3332 8.0235 11.365 10.6748 10.8177 11.6104 7.8806 7.0879 9.3121 9.3862 10.9563 7.742 7.9985 7.3082 10.6998 11.3901 12.6233 11.8306 6.075 6.8677 5.8332 6.5235 12.865 12.1748 12.5403 13.333 6.158 5.3653 14.152 14.4662 13.6477 4.5463 4.232 5.0506 8 8 8 8 8 8 8 8 8 8 31 31 32 32 33 33 34 34 43 44 37 43 38 44 37 45 38 46 45 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBDC0700000000000000000000000000162C0000000000000000000000001E000001D04004000000800C103142F90170C1002A0001227647000802D1112A00940001830008048000088001400000800028000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-[1-butyl-3-(4,4,4-trifluorobutyl)imidazol-3-ium-2-yl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-[1-butyl-3-(4,4,4-trifluorobutyl)-2-imidazol-3-iumyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-[1-butyl-3-(4,4,4-trifluorobutyl)imidazol-3-ium-2-yl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-[1-butyl-3-(4,4,4-trifluorobutyl)imidazol-3-ium-2-yl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-[1-butyl-3-[4,4,4-tris(fluoranyl)butyl]imidazol-3-ium-2-yl]-3-[4,4,4-tris(fluoranyl)butyl]imidazol-3-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-2-[1-butyl-3-(4,4,4-trifluorobutyl)imidazol-3-ium-2-yl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium;ditriflylazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H34F6N4.2C2F6NO4S2/c1-3-5-11-29-15-17-31(13-7-9-21(23,24)25)19(29)20-30(12-6-4-2)16-18-32(20)14-8-10-22(26,27)28;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h15-18H,3-14H2,1-2H3;;/q+2;2*-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWESXAAKNHJIOE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1028.1033537 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34F18N6O8S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1028.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C=C[N+](=C1C2=[N+](C=CN2CCCC)CCCC(F)(F)F)CCCC(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN1C=C[N+](=C1C2=[N+](C=CN2CCCC)CCCC(F)(F)F)CCCC(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 190 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1028.1033537 62 0 0 0 0 0 0 0 3 -1