25223331 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 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 17 -1 18 -1 23 1 24 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 37 38 38 38 39 40 41 41 41 42 42 42 43 43 44 44 45 46 47 47 47 48 48 48 49 49 50 50 11 13 14 49 12 15 16 50 17 19 20 51 18 21 22 52 51 51 51 52 52 52 95 96 35 39 43 36 40 44 37 39 45 38 40 46 28 29 53 54 30 55 56 31 57 58 32 59 60 33 61 62 34 63 64 35 65 66 36 67 68 69 70 71 72 41 73 74 42 75 76 77 78 47 79 80 48 81 82 45 83 46 84 85 86 49 87 88 50 89 90 91 92 93 94 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 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 10.1962 16.1533 5.4641 0.866 7.1962 6.8301 5.8301 2.5981 2.232 1.232 10.1962 16.1533 9.1962 11.1962 17.1533 15.1533 4.5981 0 4.9641 5.9641 0.366 1.366 12.4282 13.9212 11.9282 14.4212 13.3781 12.9713 12.7903 13.5591 13.197 13.1524 12.6093 13.7402 13.016 13.3334 11.9282 14.4212 12.7372 13.6122 11.0622 15.2873 11.4282 14.9212 11.1192 15.2302 11.0622 15.2873 10.1962 16.1533 6.3301 1.732 13.8088 13.8921 12.5407 12.4573 12.3596 12.2763 13.9898 14.0731 13.6277 13.711 12.7217 12.6384 12.1786 12.0952 14.1709 14.2542 13.4467 13.53 12.9028 12.8194 12.1403 12.5388 14.2092 13.8107 13.3269 13.0226 10.8501 10.4516 15.4993 15.8978 11.0638 15.2857 10.5295 15.8199 11.2742 11.6728 15.0752 14.6767 9.9841 9.5856 16.3653 16.7639 9.6592 16.6902 1.31 21.8095 11.3098 11.3098 12.3098 10.9437 12.6758 12.3098 10.9437 12.6758 0.31 22.8095 1.31 1.31 21.8095 21.8095 10.8098 10.8098 12.1758 10.4437 12.1758 10.4437 6.8488 16.2707 5.31 17.8095 11.103 12.0165 10.294 12.8255 9.3804 13.7391 8.5714 14.5481 7.6579 15.4617 4.31 18.8095 5.8978 17.2217 3.81 19.3095 6.8488 16.2707 5.8978 17.2217 2.81 20.3095 2.31 20.8095 11.8098 11.8098 10.657 11.4497 12.4625 11.6698 10.74 9.9473 12.3796 13.1722 8.9344 9.7271 14.1851 13.3924 9.0174 8.2247 14.1021 14.8948 7.2119 8.0046 15.9076 15.115 3.7274 4.4177 19.3921 18.7019 5.7062 17.4133 4.3926 3.7023 18.7269 19.4172 7.3504 15.7691 5.7062 17.4133 2.2274 2.9177 20.8921 20.2019 2.8926 2.2023 20.2269 20.9172 0 23.1195 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 43 44 39 43 40 44 39 45 40 46 45 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 864 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBDC0700000000000000000000000000162C0000000000000000000000001E000001D04000800000800C54214AD90170C1082A0001027647040802D1112A00940001830008048020088001400000800028000211080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)imidazol-1-ium-1-yl]decyl]imidazol-3-ium-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)-1-imidazol-1-iumyl]decyl]-1-imidazol-3-iumyl]-1-butanesulfonic acid;trifluoromethanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)imidazol-1-ium-1-yl]decyl]imidazol-3-ium-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)imidazol-1-ium-1-yl]decyl]imidazol-3-ium-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)imidazol-1-ium-1-yl]decyl]imidazol-3-ium-1-yl]butane-1-sulfonic acid;tris(fluoranyl)methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[10-[3-(4-sulfobutyl)imidazol-1-ium-1-yl]decyl]imidazol-3-ium-1-yl]butane-1-sulfonic acid;ditriflate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H42N4O6S2.2CHF3O3S/c29-35(30,31)21-11-9-15-27-19-17-25(23-27)13-7-5-3-1-2-4-6-8-14-26-18-20-28(24-26)16-10-12-22-36(32,33)34;2*2-1(3,4)8(5,6)7/h17-20,23-24H,1-16,21-22H2;2*(H,5,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEUGURWLDZFHMD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.17427652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H44F6N4O12S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C[N+](=CN1CCCCS(=O)(=O)O)CCCCCCCCCC[N+]2=CN(C=C2)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C[N+](=CN1CCCCS(=O)(=O)O)CCCCCCCCCC[N+]2=CN(C=C2)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 274 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.17427652 52 0 0 0 0 0 0 0 3 -1