1392 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 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 1 1 1 2 3 3 4 5 5 8 8 8 8 9 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 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 35 2 4 6 7 28 29 31 34 32 35 21 25 26 27 10 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 22 56 57 23 58 59 28 60 61 24 62 63 29 64 65 30 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 33 81 82 32 83 84 34 85 86 87 88 89 90 91 92 93 1 1 1 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 32 5 31 34 85 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 6.3301 5.4641 10.6603 7.1962 8.9282 5.8301 6.8301 2.866 18.4545 17.5885 19.3205 16.7224 20.1865 15.8564 21.0526 14.9904 21.9186 14.1244 22.7846 13.2583 3.732 23.6506 12.3923 24.5167 2 2.366 3.366 4.5981 11.5263 25.3827 9.7942 8.9282 26.2487 8.0622 9.7942 18.056 18.853 17.987 17.1899 19.719 18.922 16.3239 17.121 19.788 20.5851 16.2549 15.4579 21.4511 20.654 14.5919 15.3889 21.5201 22.3171 14.5229 13.7258 23.1831 22.3861 12.8598 13.6569 3.3335 4.1306 23.2521 24.0492 12.7908 11.9938 24.9152 24.1181 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 24.9842 25.7812 9.3957 10.1928 9.4651 26.5587 26.7856 25.9387 7.6636 8.4607 10.1042 10.3312 9.4842 -0.567 -1.067 -0.067 -0.067 0.933 0.299 -1.433 -0.567 -0.567 -0.067 -0.067 -0.567 -0.567 -0.067 -0.067 -0.567 -0.567 -0.067 -0.067 -0.567 -1.067 -0.567 -0.067 -0.067 -0.067 -1.433 0.299 -0.567 -0.567 -0.567 -0.567 -0.067 -0.067 -0.567 1.433 -1.0419 -1.0419 0.408 0.408 0.408 0.408 -1.0419 -1.0419 -1.0419 -1.0419 0.408 0.408 0.408 0.408 -1.0419 -1.0419 -1.0419 -1.0419 0.408 0.408 0.408 0.408 -1.0419 -1.0419 -1.5419 -1.5419 -1.0419 -1.0419 0.408 0.408 0.408 0.408 0.4699 0.243 -0.6039 -1.123 -1.97 -1.743 -0.011 0.836 0.609 -0.092 -0.092 -1.0419 -1.0419 -1.0419 -1.0419 -1.0419 -1.0419 0.243 -0.6039 0.243 0.4699 -1.0419 -1.0419 0.8961 1.743 1.97 3 32 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3802000000000000000000000000000000000000000000000000000000000000001E00000020000814E1800602000300051000400000008000000000000000000008000003000200000002000005000012000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-octadecoxy-propyl) 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-octadecoxypropyl) 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-octadecoxy-propyl) 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxy-3-stearyloxy-propyl) 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MHFRGQHAERHWKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.40017557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H58NO6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.40017557 35 1 0 1 0 0 0 0 1 -1