66561542 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 16 16 9 9 9 9 9 9 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 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 15 1 17 -1 1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 22 22 22 23 23 23 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 10 11 17 37 12 13 17 38 37 37 37 38 38 38 21 18 20 24 20 25 26 21 29 54 19 21 39 22 23 40 41 42 43 44 45 46 47 26 48 27 49 50 51 28 52 53 30 55 56 31 57 58 59 60 61 32 33 34 62 35 63 36 64 36 65 66 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 18 14 19 21 39 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 9.136 10.8681 7.404 7.77 8.77 12.6002 11.2341 12.2341 1.403 8.636 9.636 10.3681 11.3681 3.135 2.635 2.269 10.0021 3.135 4.001 2.326 2.269 4.8671 4.001 3.944 2.0472 3.635 2.454 1.8662 1.403 2.2729 1.403 2.269 0.5369 2.269 0.5369 1.403 8.27 11.7341 2.5981 4.538 1.7363 5.1771 5.404 4.5571 3.381 4.001 4.621 4.5337 1.5332 1.6165 3.9994 2.968 2.8846 2.8059 1.3522 1.4355 1.1909 0.7924 2.8393 2.5251 1.7065 2.8059 0 2.8059 0 1.403 5.8352 5.8352 6.8352 5.4692 7.2012 6.8352 7.2012 5.4692 5.62 4.9692 6.7012 6.7012 4.9692 6.62 8.1588 4.12 5.3352 5.62 5.12 7.2078 5.12 5.62 4.12 7.2078 8.9679 8.1588 9.8814 10.6904 3.62 11.604 2.62 2.12 2.12 1.12 1.12 0.62 6.3352 6.3352 5.93 4.81 7.0162 5.0831 5.93 6.1569 4.12 3.5 4.12 7.0162 9.3146 8.5219 8.6604 9.5347 10.3274 3.81 11.0371 10.2444 4.2026 3.5123 11.3518 12.1704 11.8561 2.43 2.43 0.81 0.81 0 8 8 8 8 5 8 8 8 8 8 8 8 14 14 15 15 18 24 31 31 32 33 34 35 20 24 20 26 21 26 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9C060000000000000000000000000016000000030000000000000000001C000001F04104000000D28C19A143F9097CC1002A8023177747082802D3112A009C8819834888868328099319420086896028888271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-butanamide;bis(trifluoromethylsulfonyl)azanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(trifluoromethylsulfonyl)azanide;(2S)-2-(3-butyl-1-imidazol-3-iumyl)-3-methyl-N-(phenylmethyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-benzyl-2-(3-butylimidazol-3-ium-1-yl)-3-methylbutanamide;bis(trifluoromethylsulfonyl)azanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-butylimidazol-3-ium-1-yl)-3-methylbutanamide;bis(trifluoromethylsulfonyl)azanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(trifluoromethylsulfonyl)azanide;(2S)-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-N-(phenylmethyl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-butyramide;ditriflylazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H27N3O.C2F6NO4S2/c1-4-5-11-21-12-13-22(15-21)18(16(2)3)19(23)20-14-17-9-7-6-8-10-17;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-10,12-13,15-16,18H,4-5,11,14H2,1-3H3;/q;-1/p+1/t18-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWTYVLRGITYSRS-FERBBOLQSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.14053133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28F6N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[N+]1=CN(C=C1)C(C(C)C)C(=O)NCC2=CC=CC=C2.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 2021.05.07 CCCC[N+]1=CN(C=C1)[C@@H](C(C)C)C(=O)NCC2=CC=CC=C2.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 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.14053133 38 1 1 0 0 0 0 0 2 -1