56641102 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 8 8 8 8 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 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 3 -1 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 28 29 29 30 30 30 32 32 32 33 33 10 20 20 31 31 6 7 8 9 10 34 35 11 36 37 38 39 40 41 42 43 44 45 12 13 14 46 15 47 18 48 18 49 17 21 22 50 19 51 52 53 24 25 29 54 55 56 57 58 59 26 27 28 27 60 28 61 30 31 62 63 64 32 33 65 66 67 68 69 70 71 72 1 1 2 1 2 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 26 23 30 31 62 3 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 10.0021 9.136 3.135 4.001 8.27 9.136 7.404 7.77 8.77 9.136 7.404 6.538 8.27 6.538 8.27 1.403 2.269 7.404 2.269 10.0021 1.403 0.5369 2.269 3.135 1.403 2.269 3.135 1.403 10.8681 1.403 3.135 10.8681 11.7341 9.3481 9.7466 7.192 6.7934 8.307 7.46 7.2331 8.2331 9.08 9.307 8.924 8.5255 6.001 8.807 6.001 8.807 0.866 2.481 2.8796 7.404 0.783 1.403 2.023 0.8469 0 0.2269 3.672 0.866 2.8059 3.672 0.866 1.713 0.866 1.093 11.4881 10.8681 10.2481 11.7341 12.2711 6.12 7.62 8.43 6.93 4.12 4.62 3.62 4.986 3.254 5.62 2.62 2.12 2.12 1.12 1.12 2.43 2.93 0.62 3.93 7.12 1.43 2.93 5.93 4.43 4.43 6.93 5.43 5.43 7.62 7.43 7.43 8.62 7.12 4.0374 4.7277 4.2026 3.5123 5.296 5.523 4.676 2.944 2.717 3.564 6.2026 5.5123 2.43 2.43 0.81 0.81 2.12 2.3474 3.0377 0 1.43 0.81 1.43 3.4669 3.24 2.3931 4.12 4.12 6.62 5.74 5.74 7.9669 7.74 6.8931 8.62 9.24 8.62 6.5 7.43 8 8 8 8 8 8 8 8 8 8 8 8 3 11 11 12 13 14 15 19 19 23 23 24 25 26 12 13 14 15 18 18 24 25 27 28 27 28 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07A3800000000000000000000000000000000000000306000000000000000014000001E00000000000D00E19806320883000400880220D208008200002000000888010804C80A243280B51187200864C00198A88798C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]ammonium;2-(4-isobutylphenyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-(2-methyl-1-oxoprop-2-enoxy)ethyl]-(phenylmethyl)ammonium;2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethyl)azanium;2-[4-(2-methylpropyl)phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-(2-methacryloyloxyethyl)-dimethyl-ammonium;2-(4-isobutylphenyl)propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22NO2.C13H18O2/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h5-9H,1,10-12H2,2-4H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMMOGVRPXCGNRR-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.28790873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H39NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].CC(=C)C(=O)OCC[N+](C)(C)CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].CC(=C)C(=O)OCC[N+](C)(C)CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.28790873 33 1 0 1 0 0 0 0 2 -1