44150971 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 16 16 12 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 12 -1 13 -1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 11 18 18 18 18 19 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 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 46 46 46 47 47 47 48 48 49 49 50 50 50 51 51 51 52 52 53 53 10 12 14 15 11 13 16 17 38 42 39 43 44 46 45 47 48 50 49 51 52 53 20 22 54 55 21 23 56 57 24 58 59 25 60 61 26 62 63 27 64 65 28 66 67 29 68 69 30 70 71 31 72 73 32 74 75 33 76 77 34 78 79 35 80 81 36 82 83 37 84 85 38 86 87 39 88 89 40 90 91 41 92 93 94 95 96 97 98 99 100 101 102 103 44 104 105 45 106 107 108 109 110 111 48 112 113 49 114 115 116 117 118 119 52 120 121 53 122 123 124 125 126 127 1 1 2 2 1 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 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 21.0526 24.5167 22.7846 12.3923 33.1769 14.9904 30.5788 17.5885 27.9808 20.1865 25.3827 21.9186 23.6506 20.5526 21.5526 25.0167 24.0167 7.1962 38.3731 6.3301 39.2391 8.0622 37.507 5.4641 40.1051 8.9282 36.641 4.5981 40.9711 9.7942 35.775 3.732 41.8372 10.6603 34.909 2.866 42.7032 11.5263 34.0429 2 43.5692 13.2583 32.3109 14.1244 31.4449 15.8564 29.7128 16.7224 28.8468 18.4545 27.1147 19.3205 26.2487 7.5947 6.7976 38.7716 37.9745 5.9316 6.7287 38.8406 39.6376 7.6636 8.4607 37.1085 37.9056 5.8626 5.0656 40.5036 39.7066 9.3267 8.5297 37.0395 36.2425 4.1996 4.9966 40.5726 41.3697 9.3957 10.1928 35.3765 36.1735 4.1306 3.3335 42.2357 41.4386 11.0588 10.2617 35.3075 34.5104 2.4675 3.2646 42.3047 43.1017 11.1278 11.9248 33.6444 34.4415 2.31 1.4631 1.69 43.8792 44.1062 43.2592 12.8598 13.6569 31.9124 32.7094 14.5229 13.7258 31.8434 31.0463 16.2549 15.4579 30.1113 29.3143 16.3239 17.121 28.4483 29.2453 18.056 18.853 26.7162 27.5133 19.719 18.922 26.6472 25.8502 0 -0 0 -0 -0 -0.5 -0.5 -0 -0 -0.5 -0.5 0.5 0.5 0.866 -0.866 0.866 -0.866 -0 -0 -0.5 -0.5 -0.5 -0.5 -0 -0 -0 -0 -0.5 -0.5 -0.5 -0.5 -0 -0 -0 -0 -0.5 -0.5 -0.5 -0.5 -0 -0 -0.5 -0.5 -0 -0 -0 -0 -0.5 -0.5 -0.5 -0.5 -0 -0 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 0.5369 0.31 -0.5369 -0.5369 0.31 0.5369 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00600020000000000000000000000000000000000000000000000000000000001A00000000000800A0800202000000040000000000003000000000000000000000000001000200000002000004000002000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-dodecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-dodecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-dodecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-dodecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-dodecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-[2-(2-lauryloxyethoxy)ethoxy]ethyl sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H38O7S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21;/h2*2-18H2,1H3,(H,19,20,21);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OAIQHKWDTQYGOK-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 818.4370411 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H74MgO14S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 819.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 818.4370411 53 0 0 0 0 0 0 0 3 -1