66561395 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 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 6 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 21 21 22 23 23 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 10 11 17 38 12 13 17 39 38 38 38 39 39 39 20 18 22 23 22 24 28 20 25 46 19 20 40 21 41 42 26 27 43 24 44 45 29 47 48 30 49 31 50 51 52 53 33 34 32 54 32 55 56 35 57 36 58 37 59 37 60 61 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 18 14 19 20 40 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 3.135 4.8671 1.403 1.769 2.769 6.5991 5.2331 6.2331 3.135 2.635 3.635 4.3671 5.3671 2.269 1.769 4.001 4.001 2.269 1.403 3.135 1.403 1.46 3.078 2.769 4.8671 2.269 0.5369 1.1812 5.7331 2.269 0.5369 1.403 5.7331 6.5991 6.5991 7.4651 7.4651 2.269 5.7331 2.8059 1.1909 0.7924 0.8703 3.6677 3.1334 4.001 4.4685 5.2656 2.8059 0 1.6828 0.8168 0.6796 2.8059 0 1.403 5.1962 6.5991 6.5991 8.0021 8.0021 0.866 0.866 1.866 0.5 2.232 1.866 2.232 0.5 6.852 0 1.732 1.732 0 9.352 10.8909 8.352 0.366 8.352 7.852 7.852 6.852 9.9398 9.9398 10.8909 7.852 6.352 6.352 11.6999 8.352 5.352 5.352 4.852 9.352 7.852 9.852 8.352 9.352 1.366 1.366 8.662 8.4347 7.7444 9.7482 9.7482 11.3925 8.972 7.3771 7.3771 6.662 6.662 12.0643 12.2015 11.3355 5.042 5.042 4.232 9.662 7.232 10.4721 8.042 9.662 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 18 21 21 23 26 27 29 29 30 31 33 34 35 36 22 23 22 24 20 26 27 24 30 31 33 34 32 32 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 762 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9C060000000000000000000000000016000000030600000000000000001D000001F04104000000C28C19A143F9097CC1002A8023177747082802D3112A009C8819834888868328099319420086896028888271888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenyl-propanamide;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-methyl-1-imidazol-3-iumyl)-3-phenyl-N-(phenylmethyl)propanamide 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-methylimidazol-3-ium-1-yl)-3-phenylpropanamide;bis(trifluoromethylsulfonyl)azanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenylpropanamide;bis(trifluoromethylsulfonyl)azanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(trifluoromethylsulfonyl)azanide;(2S)-2-(3-methylimidazol-3-ium-1-yl)-3-phenyl-N-(phenylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenyl-propionamide;ditriflylazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O.C2F6NO4S2/c1-22-12-13-23(16-22)19(14-17-8-4-2-5-9-17)20(24)21-15-18-10-6-3-7-11-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-13,16,19H,14-15H2,1H3;/q;-1/p+1/t19-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ALUINMBDHIAODW-FYZYNONXSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.09358113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22F6N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=CN(C=C1)C(CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3.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 C[N+]1=CN(C=C1)[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3.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 2021.05.07 600.09358113 39 1 1 0 0 0 0 0 2 -1