6138 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 15 8 8 8 8 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 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 8 -1 10 1 1 1 1 1 2 3 3 4 4 5 6 7 10 10 10 10 11 11 11 11 12 12 12 13 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 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 49 49 50 50 2 5 8 9 39 44 45 47 49 50 45 47 31 36 37 38 12 15 51 52 16 53 54 14 17 55 56 18 57 58 19 59 60 20 61 62 21 63 64 22 65 66 23 67 68 25 69 70 24 71 72 26 73 74 27 75 76 28 77 78 29 79 80 30 81 82 32 83 84 33 85 86 34 87 88 35 89 90 39 91 92 40 93 94 41 95 96 42 97 98 43 99 100 101 102 103 104 105 106 107 108 109 110 111 45 112 113 47 114 115 46 116 117 48 118 119 49 50 120 121 122 123 124 125 126 127 128 129 130 1 1 1 2 1 1 1 1 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 44 3 49 50 120 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 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 6.3301 5.4641 9.7942 9.7942 7.1962 10.6603 8.9282 5.8301 6.8301 2.866 16.7224 17.5885 13.2583 13.2583 15.8564 18.4545 12.3923 14.1244 14.9904 19.3205 12.3923 14.1244 14.1244 11.5263 20.1865 14.9904 13.2583 11.5263 21.0526 14.9904 3.732 12.3923 10.6603 21.9186 15.8564 2 2.366 3.366 4.5981 11.5263 10.6603 22.7846 15.8564 8.9282 10.6603 23.6506 9.7942 16.7224 8.9282 8.0622 16.3239 17.121 17.987 17.1899 13.4704 13.8689 13.0463 12.6477 16.2549 15.4579 18.056 18.853 12.1803 11.7817 14.3364 14.7349 14.5919 15.3889 19.719 18.922 12.6044 13.0029 13.9123 13.5138 14.5229 13.7258 11.3142 10.9157 19.788 20.5851 15.2024 15.601 12.8598 13.6569 11.7383 12.1369 21.4511 20.654 14.7783 14.3798 3.3335 4.1306 12.7908 11.9938 10.4482 10.0497 21.5201 22.3171 16.0685 16.467 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.9966 4.1996 11.1278 11.9248 10.8723 11.2708 23.1831 22.3861 15.6444 15.2458 9.4651 23.3406 24.1876 23.9606 17.0324 17.2594 16.4124 8.7162 8.3176 7.6636 8.4607 -6.567 -7.067 -6.567 -4.567 -6.067 -5.067 -3.067 -5.701 -7.433 -6.567 -6.567 -6.067 1.433 2.433 -6.067 -6.567 0.933 2.933 -6.567 -6.067 -0.067 3.933 -6.067 -0.567 -6.567 4.433 -6.567 -1.567 -6.067 5.433 -7.067 -6.067 -2.067 -6.567 5.933 -6.067 -7.433 -5.701 -6.567 -6.567 -3.067 -6.067 6.933 -6.067 -6.067 -6.567 -3.567 7.433 -5.067 -6.567 -7.0419 -7.0419 -5.592 -5.592 0.8504 1.5407 3.0156 2.3253 -5.592 -5.592 -7.0419 -7.0419 1.5156 0.8254 2.3504 3.0407 -7.0419 -7.0419 -5.592 -5.592 -0.6496 0.0407 4.5156 3.8254 -5.592 -5.592 0.0156 -0.6746 -7.0419 -7.0419 3.8504 4.5407 -7.0419 -7.0419 -2.1496 -1.4593 -5.592 -5.592 6.0156 5.3254 -7.5419 -7.5419 -5.592 -5.592 -1.4844 -2.1747 -7.0419 -7.0419 5.3504 6.0407 -5.53 -5.757 -6.6039 -7.123 -7.97 -7.743 -6.011 -5.164 -5.391 -6.092 -6.092 -7.0419 -7.0419 -3.6496 -2.9593 -5.592 -5.592 7.5156 6.8254 -5.757 -7.1039 -6.877 -6.03 6.8961 7.743 7.97 -4.4844 -5.1746 -7.0419 -7.0419 3 44 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 826 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371F07E3C02000000000000000000000000000000000000000000000000000000000000001E00000020000814E1800602080300051008400090088000000000000000000108000003001200000002000005000012000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(1-oxohexadecoxy)propyl 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KILNVBDSWZSGLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 13.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.56215551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H80NO8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 734.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.56215551 50 1 0 1 0 0 0 0 1 -1