11331894 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 16 16 16 16 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 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 27 1 28 1 29 -1 30 -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 25 25 25 26 26 26 27 27 27 28 28 28 31 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 17 18 29 47 19 20 29 48 21 22 30 49 23 24 30 50 47 47 47 48 48 48 49 49 49 50 50 50 31 33 37 32 34 38 31 39 43 32 40 44 32 35 51 52 36 53 54 41 55 56 42 57 58 39 59 40 60 61 62 45 63 64 46 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 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 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 1.732 3.4641 11.6157 9.8837 0 0.366 1.366 5.1962 3.8301 4.8301 13.3478 11.9817 12.9817 8.1516 8.5176 9.5176 1.232 2.232 2.9641 3.9641 11.1157 12.1157 9.3837 10.3837 9.4651 12.0342 9.9651 11.5342 2.5981 10.7497 10.2742 11.2252 9.4651 12.0342 8.5991 12.9003 8.6561 12.8432 8.9651 12.5342 8.5991 12.9003 10.5529 10.9464 7.7331 13.7663 0.866 4.3301 12.4817 9.0176 9.6772 10.0757 11.8222 11.4236 8.3871 7.9885 13.1123 13.5108 8.0665 13.4329 8.6007 12.8987 8.8112 9.2097 12.6882 12.2897 11.0545 10.9174 10.0513 10.4449 10.582 11.448 7.4231 7.1962 8.0431 14.0763 14.3032 13.4563 5.8362 5.8362 0.866 0.866 6.8362 5.4702 7.2023 6.8362 7.2023 5.4702 1.866 2.232 0.5 1.866 0.5 2.232 4.9702 6.7023 6.7023 4.9702 1.732 0 0 1.732 7.769 8.6355 9.3078 7.0967 5.3362 0.366 8.3568 8.0478 6.769 9.6355 6.269 10.1355 8.3568 8.0478 9.3078 7.0967 5.269 11.1355 10.1168 6.2877 4.769 11.6355 6.3362 6.3362 1.366 1.366 6.1864 6.8766 10.2181 9.5279 6.8516 6.1613 9.5529 10.2432 8.1652 8.2393 9.8094 6.5951 4.6864 5.3766 11.7181 11.0279 9.7524 10.6184 10.4813 6.6521 5.7861 5.9232 5.3059 4.459 4.232 11.0986 11.9455 12.1725 8 8 8 8 8 8 8 8 8 8 25 25 26 26 27 27 28 28 37 38 31 37 32 38 31 39 32 40 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 629 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBDC0700000000000000000000000000162C0000000000000000000000001E000001D04004000000800C103142F90170C1002A0001227647000802D1112A00940001830008048000088001400000800028000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-(1-butyl-3-methyl-imidazol-3-ium-2-yl)-3-methyl-imidazol-3-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-(1-butyl-3-methyl-2-imidazol-3-iumyl)-3-methylimidazol-3-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-butyl-2-(1-butyl-3-methyl-imidazol-3-ium-2-yl)-3-methyl-imidazol-3-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-2-(1-butyl-3-methyl-imidazol-3-ium-2-yl)-3-methyl-imidazol-3-ium;ditriflylazanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H28N4.2C2F6NO4S2/c1-5-7-9-19-13-11-17(3)15(19)16-18(4)12-14-20(16)10-8-6-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-14H,5-10H2,1-4H3;;/q+2;2*-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AMNPWOSVULTSEA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 836.0659845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28F12N6O8S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 836.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1C2=[N+](C=CN2CCCC)C)C.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 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C=C[N+](=C1C2=[N+](C=CN2CCCC)C)C.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 3.4.6.11 Cactvs xemistry.com 2019.06.18 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 836.0659845 50 0 0 0 0 0 0 0 3 -1