66561396 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 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 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 21 21 21 22 22 24 24 24 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 10 11 17 41 12 13 17 42 41 41 41 42 42 42 23 18 20 22 20 21 25 23 30 55 19 23 43 26 44 45 46 24 47 48 25 49 27 50 51 52 28 29 31 53 54 33 56 34 57 32 58 59 60 61 62 36 37 35 63 35 64 65 38 66 39 67 40 68 40 69 70 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 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 18 14 19 23 43 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 11.7341 13.4662 10.0021 10.3681 11.3681 15.1982 13.8322 14.8322 3.135 11.2341 12.2341 12.9662 13.9662 2.269 1.769 4.001 12.6002 2.269 1.403 1.46 1.1812 3.078 3.135 1.5879 2.769 1.403 1.0002 2.269 0.5369 4.8671 1.4069 5.7331 2.269 0.5369 1.403 5.7331 6.5991 6.5991 7.4651 7.4651 10.8681 14.3322 2.8059 1.1909 0.7924 0.8703 0.6672 0.7505 3.6677 2.1019 2.0186 3.1334 0.4861 0.5695 4.001 2.8059 0 4.4685 5.2656 1.9733 1.6591 0.8405 2.8059 0 1.403 5.1962 6.5991 6.5991 8.0021 8.0021 5.0852 5.0852 6.0852 4.7192 6.4512 6.0852 6.4512 4.7192 2.62 4.2192 5.9512 5.9512 4.2192 5.12 6.6588 4.12 4.5852 4.12 3.62 5.7078 7.4679 5.7078 3.62 8.3814 6.6588 2.62 9.1904 2.12 2.12 3.62 10.104 4.12 1.12 1.12 0.62 5.12 3.62 5.62 4.12 5.12 5.5852 5.5852 4.43 4.2026 3.5123 5.5162 7.8146 7.0219 5.5162 8.0347 8.8274 7.1604 9.5371 8.7444 4.74 2.43 2.43 3.145 3.145 9.8518 10.6704 10.3561 0.81 0.81 0 5.43 3 6.24 3.81 5.43 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 18 22 26 26 28 29 32 32 33 34 36 37 38 39 20 22 20 25 23 25 28 29 33 34 36 37 35 35 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 803 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 11 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-butylimidazol-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-butyl-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-butylimidazol-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-butylimidazol-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-butylimidazol-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-butylimidazol-3-ium-1-yl)-3-phenyl-propionamide;ditriflylazanide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O.C2F6NO4S2/c1-2-3-14-25-15-16-26(19-25)22(17-20-10-6-4-7-11-20)23(27)24-18-21-12-8-5-9-13-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-13,15-16,19,22H,2-3,14,17-18H2,1H3;/q;-1/p+1/t22-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODTKUIKJJCBGOM-FTBISJDPSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.14053133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28F6N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[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 CCCC[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 2021.05.07 642.14053133 42 1 1 0 0 0 0 0 2 -1