11564141 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 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 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 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 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 41 42 42 43 43 44 45 46 46 46 47 47 47 17 18 29 48 19 20 29 49 21 22 30 50 23 24 30 51 48 48 48 49 49 49 50 50 50 51 51 51 38 40 42 39 41 43 40 44 46 41 45 47 32 33 52 53 34 54 55 35 56 57 36 58 59 37 60 61 38 62 63 39 64 65 66 67 68 69 70 71 44 72 45 73 74 75 76 77 78 79 80 81 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 1 1 1 1 1 1 1 1 1 2 1 2 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 3.4641 1.732 12.6188 10.8868 5.1962 3.8301 4.8301 0 0.366 1.366 14.3509 12.9849 13.9849 9.1547 9.5208 10.5208 2.9641 3.9641 1.232 2.232 12.1188 13.1188 10.3868 11.3868 14.7201 10.39 15.2201 8.8073 2.5981 11.7528 12.988 12.988 12.122 13.8541 12.122 13.8541 11.256 14.7201 11.256 15.5291 9.4764 13.9111 10.2854 14.2201 9.3073 15.8079 7.8128 4.3301 0.866 13.4849 10.0208 13.2001 13.5986 12.776 12.3774 11.91 11.5114 14.0661 14.4646 12.3341 12.7326 13.642 13.2435 11.0439 10.6454 14.9321 15.3307 11.468 11.8666 16.1188 9.3475 13.3214 10.7462 13.8557 9.0551 16.3095 16.1723 15.3063 7.8776 7.1962 7.748 7.9252 7.9252 0.866 0.866 8.9252 9.2912 7.5591 8.9252 7.5591 9.2912 1.866 2.232 0.5 1.866 0.5 2.232 8.7912 7.0591 7.0591 8.7912 1.732 0 0 1.732 13.5009 6.0009 15.0397 5.6645 7.4252 0.366 9.5009 10.5009 9.0009 11.0009 8.0009 12.0009 7.5009 12.5009 6.5009 14.0887 6.4076 14.0887 5.0064 15.0397 4.7984 15.8487 5.769 8.4252 8.4252 1.366 1.366 8.9183 9.6085 11.0835 10.3932 9.5835 8.8932 10.4183 11.1085 7.4183 8.1085 12.5835 11.8932 8.0835 7.3932 11.9183 12.6085 5.9183 6.6085 13.8971 7.0141 13.8971 4.5915 15.5413 4.232 15.4843 16.3503 16.2132 6.3856 5.8338 5.1524 8 8 8 8 8 8 8 8 8 8 25 25 26 26 27 27 28 28 42 43 40 42 41 43 40 44 41 45 44 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 619 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBDC0700000000000000000000000000162C0000000000000000000000001E000001D04004000000800C102142F90170C1002A0001027647000802D1112A00940001830008048020088001400000800028000211080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol-1-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-methyl-3-[9-(3-methyl-1-imidazol-3-iumyl)nonyl]imidazol-1-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol-1-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol-1-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;1-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol-1-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ditriflylazanide;1-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol-1-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H30N4.2C2F6NO4S2/c1-18-12-14-20(16-18)10-8-6-4-3-5-7-9-11-21-15-13-19(2)17-21;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12-17H,3-11H2,1-2H3;;/q+2;2*-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GKEXOMDLMYFOMK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 850.0816346 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30F12N6O8S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 850.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+]1=CN(C=C1)CCCCCCCCCN2C=C[N+](=C2)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 C[N+]1=CN(C=C1)CCCCCCCCCN2C=C[N+](=C2)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 2021.05.07 850.0816346 51 0 0 0 0 0 0 0 3 -1