55008 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 16 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 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 27 27 28 28 28 28 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 27 29 3 4 6 7 26 31 32 34 19 22 23 24 10 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 20 51 52 21 53 54 26 55 56 25 57 58 27 59 60 61 62 63 64 65 66 67 68 69 30 70 71 72 73 75 76 29 31 32 74 77 78 33 79 80 81 82 83 84 85 86 87 88 89 90 1 1 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 28 29 31 32 74 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 10.6603 6.3301 5.4641 7.1962 9.7942 5.8301 6.8301 2.866 17.5885 16.7224 18.4545 15.8564 19.3205 14.9904 20.1865 14.1244 21.0526 13.2583 3.732 21.9186 12.3923 2 2.366 3.366 22.7846 4.5981 11.5263 8.9282 9.7942 23.6506 8.0622 8.9282 24.5167 9.7942 17.987 17.1899 16.3239 17.121 18.056 18.853 16.2549 15.4579 19.719 18.922 14.5919 15.3889 19.788 20.5851 14.5229 13.7258 21.4511 20.654 12.8598 13.6569 3.3335 4.1306 21.5201 22.3171 12.7908 11.9938 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 23.1831 22.3861 4.9966 4.1996 9.4651 11.1278 11.9248 9.3957 10.1928 23.2521 24.0492 7.6636 8.4607 8.7162 8.3176 24.8267 25.0536 24.2067 10.4142 9.7942 9.1742 -0.567 -1.067 -1.567 -0.567 0.933 -0.201 -1.933 -1.067 -0.567 -1.067 -1.067 -0.567 -0.567 -1.067 -1.067 -0.567 -0.567 -1.067 -1.567 -1.067 -0.567 -0.567 -1.933 -0.201 -0.567 -1.067 -1.067 -0.567 -1.067 -1.067 -1.067 0.433 -0.567 1.933 -0.092 -0.092 -1.5419 -1.5419 -1.5419 -1.5419 -0.092 -0.092 -0.092 -0.092 -1.5419 -1.5419 -1.5419 -1.5419 -0.092 -0.092 -0.092 -0.092 -1.5419 -1.5419 -2.0419 -2.0419 -1.5419 -1.5419 -0.092 -0.092 -0.0301 -0.257 -1.1039 -1.623 -2.47 -2.243 -0.511 0.336 0.109 -0.092 -0.092 -0.592 -0.592 -0.257 -1.5419 -1.5419 -1.5419 -1.5419 -1.5419 -1.5419 -1.5419 -1.5419 1.0156 0.3254 -1.1039 -0.257 -0.0301 1.933 2.553 1.933 3 28 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 482 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 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3802400000000000000000000000000000000000000000000000000000000000001E04000020000D00E5C0068200030005180040000000800000000000100000000800000200022000000000000100003000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(hexadecylsulfanylmethyl)-3-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(hexadecylthio)methyl]-3-methoxypropyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(hexadecylsulfanylmethyl)-3-methoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(cetylthio)methyl]-3-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODEDPKNSRBCSDO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.36168206 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H56NO5PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.36168206 34 1 0 1 0 0 0 0 1 -1