56950394 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 16 15 8 8 8 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 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 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 1 1 1 2 1 3 -1 1 1 1 1 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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 35 36 36 36 37 37 37 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 50 50 50 51 51 52 52 53 53 54 54 3 4 5 55 6 7 8 9 10 56 57 11 58 59 12 60 61 13 62 63 14 64 65 15 66 67 16 68 69 17 70 71 18 72 73 19 74 75 20 76 77 21 78 79 22 80 81 23 82 83 24 84 85 25 86 87 26 88 89 28 90 91 29 92 93 30 94 95 27 96 97 31 98 99 100 101 102 103 104 105 106 107 108 32 109 110 33 111 112 34 113 114 35 115 116 36 117 118 37 119 120 121 122 123 39 40 124 125 41 126 127 42 128 129 43 130 131 44 132 133 45 134 135 46 136 137 47 138 139 48 140 141 49 142 143 50 144 145 51 52 146 147 148 53 149 54 150 55 151 55 152 1 2 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 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 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 1 1 1 1 1 2 1 2 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 11.3623 5.7331 11.3623 12.3623 10.3623 6.5991 4.8671 5.2331 6.2331 7.4651 4.001 5.7331 5.7331 8.3312 3.135 5.2331 6.2331 9.1972 2.269 5.7331 5.7331 10.0632 1.403 5.2331 6.2331 10.9292 11.7953 0.5369 5.7331 5.7331 12.6613 13.5273 14.3933 15.2594 16.1254 16.9914 17.8574 8.7642 9.6302 8.7642 9.6302 7.8982 10.4962 7.8982 10.4962 7.0321 11.3623 7.0321 11.3623 6.1661 10.4962 12.2283 10.4962 12.2283 11.3623 6.9976 6.2006 4.4685 5.2656 4.7581 4.7581 6.708 6.708 7.0666 7.8637 4.3996 3.6025 6.208 6.208 5.2581 5.2581 8.7297 7.9326 2.7365 3.5335 4.7581 4.7581 6.708 6.708 8.7987 9.5957 2.6675 1.8705 6.208 6.208 5.2581 5.2581 10.4617 9.6647 1.0044 1.8015 4.7581 4.7581 6.708 6.708 10.5307 11.3278 12.1938 11.3967 0.8469 0 0.2269 6.27 6.0431 5.1962 5.1962 5.4231 6.27 12.2628 13.0598 13.9258 13.1288 13.9948 14.7919 15.6579 14.8608 15.7269 16.5239 17.3899 16.5929 17.5474 18.3944 18.1674 8.5521 8.1536 9.8422 10.2408 8.9762 9.3748 9.4182 9.0196 7.6861 7.2876 10.7083 11.1068 8.1102 8.5087 10.2842 9.8856 6.8201 6.4216 11.5743 11.9728 7.2442 7.6427 5.8561 5.6292 6.4761 9.9593 12.7652 9.9593 12.7652 12.5369 21.27 13.5369 12.5369 12.5369 21.77 20.77 22.136 20.404 21.27 21.27 23.0021 19.538 21.77 20.77 23.8681 18.6719 21.27 21.27 24.7341 17.8059 21.77 20.77 25.6002 16.9399 21.27 21.77 21.27 26.4662 16.0739 21.27 21.77 21.27 21.77 21.27 21.77 21.27 5.0369 5.5369 4.0369 6.5369 3.5369 7.0369 2.5369 8.0369 2.0369 8.5369 1.0369 9.5369 0.5369 10.0369 10.0369 11.0369 11.0369 11.5369 22.245 22.245 20.2951 20.2951 22.5346 21.7375 20.0055 20.8025 20.7951 20.7951 21.745 21.745 22.6035 23.4006 19.9365 19.1394 22.245 22.245 20.2951 20.2951 24.2666 23.4696 18.2734 19.0705 20.7951 20.7951 21.745 21.745 24.3356 25.1327 18.2045 17.4074 22.245 22.245 20.2951 20.2951 25.9987 25.2016 16.5414 17.3384 20.7951 20.7951 22.245 22.245 21.807 21.58 20.7331 26.1562 27.0031 26.7762 16.3839 15.5369 15.7639 20.7951 20.7951 22.245 22.245 20.7951 20.7951 22.245 22.245 20.7951 20.7951 22.245 22.245 20.7331 20.96 21.807 5.6195 4.9293 4.9543 5.6446 3.4543 4.1446 7.1196 6.4293 4.1195 3.4293 6.4543 7.1446 1.9543 2.6446 8.6195 7.9293 2.6196 1.9293 7.9543 8.6446 0.4543 1.1446 1.0739 0.2269 0 9.7269 9.7269 11.3469 11.3469 8 8 8 8 8 8 49 49 51 52 53 54 51 52 53 54 55 55 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000000000C008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-laurylbesylate;trihexyl(myristyl)phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H68P.C18H30O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h5-32H2,1-4H3;13-16H,2-12H2,1H3,(H,19,20,21)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QYVUEKOYAAABON-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 808.68960512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C50H97O3PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 809.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 808.68960512 55 0 0 0 0 0 0 0 2 -1