23659523 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 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 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 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 46 46 47 47 48 48 3 4 5 49 6 7 8 9 10 50 51 11 52 53 12 54 55 13 56 57 14 58 59 15 60 61 16 62 63 17 64 65 18 66 67 20 68 69 21 70 71 22 72 73 19 74 75 23 76 77 78 79 80 81 82 83 84 85 86 24 87 88 25 89 90 26 91 92 27 93 94 28 95 96 29 97 98 30 99 100 36 101 102 32 33 103 104 34 105 106 35 107 108 37 109 110 38 111 112 115 116 117 39 113 114 40 118 119 41 120 121 42 122 123 43 124 125 44 126 127 45 46 128 129 130 47 131 48 132 49 133 49 134 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 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 10.4962 4.001 10.4962 11.4962 9.4962 4.8671 3.135 3.501 4.501 5.7331 2.269 4.001 4.001 6.5991 1.403 3.501 4.501 7.4651 8.3312 0.5369 4.001 4.001 9.1972 10.0632 10.9292 11.7953 12.6613 13.5273 14.3933 15.2594 7.8982 8.7642 7.8982 8.7642 7.0321 16.1254 9.6302 7.0321 9.6302 6.1661 10.4962 6.1661 10.4962 5.3001 11.3623 9.6302 11.3623 9.6302 10.4962 5.2656 4.4685 2.7365 3.5335 3.0261 3.0261 4.976 4.976 5.3346 6.1316 2.6675 1.8705 4.476 4.476 3.5261 3.5261 6.9976 6.2006 1.0044 1.8015 3.0261 3.0261 4.976 4.976 7.0666 7.8637 8.7297 7.9326 0.8469 0 0.2269 4.538 4.311 3.4641 3.4641 3.691 4.538 8.7987 9.5957 10.4617 9.6647 10.5307 11.3278 12.1938 11.3967 12.2628 13.0598 13.9258 13.1288 13.9948 14.7919 15.6579 14.8608 7.6861 7.2876 8.9762 9.3748 8.1102 8.5087 8.5521 8.1536 6.8201 6.4216 9.8422 10.2408 15.8154 16.6623 16.4354 7.2442 7.6427 9.4182 9.0196 5.954 5.5555 10.7083 11.1068 6.3782 6.7767 4.9901 4.7631 5.6101 11.8992 9.0933 11.8992 9.0933 12.5369 19.538 13.5369 12.5369 12.5369 20.038 19.038 20.404 18.6719 19.538 19.538 21.27 17.8059 20.038 19.038 22.136 16.9399 19.538 20.038 19.538 23.0021 16.0739 19.538 20.038 19.538 20.038 19.538 20.038 19.538 20.038 5.0369 5.5369 4.0369 6.5369 3.5369 19.538 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 20.5129 20.5129 18.563 18.563 20.8025 20.0055 18.2734 19.0705 19.063 19.063 20.0129 20.0129 20.8715 21.6686 18.2045 17.4074 20.5129 20.5129 18.563 18.563 22.5346 21.7375 16.5414 17.3384 19.063 19.063 20.5129 20.5129 20.0749 19.848 19.001 22.6921 23.539 23.3121 16.3839 15.5369 15.7639 19.063 19.063 20.5129 20.5129 19.063 19.063 20.5129 20.5129 19.063 19.063 20.5129 20.5129 19.063 19.063 20.5129 20.5129 5.6195 4.9293 4.9543 5.6446 3.4543 4.1446 7.1196 6.4293 4.1195 3.4293 6.4543 7.1446 19.001 19.228 20.0749 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 43 43 45 46 47 48 45 46 47 48 49 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 589 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 33 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;tributyl(tetradecyl)phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecylbenzenesulfonate;tributyl(tetradecyl)phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-laurylbesylate;tributyl(myristyl)phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H56P.C18H30O3S/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h5-26H2,1-4H3;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 NROOCLTUPCFAAP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 724.59570474 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H85O3PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 725.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.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 2021.10.14 724.59570474 49 0 0 0 0 0 0 0 2 -1