108156 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 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 1 1 1 1 1 2 3 3 4 5 5 8 9 9 9 9 10 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 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 34 35 35 35 2 4 6 7 27 28 30 33 31 34 34 19 23 24 25 11 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 20 50 51 21 52 53 27 54 55 22 56 57 26 58 59 28 60 61 62 63 64 65 66 67 68 69 70 29 71 72 73 74 75 76 32 77 78 31 79 80 33 81 82 83 84 85 86 35 87 88 89 1 1 1 2 1 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 31 5 33 30 81 2 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 6.3301 5.4641 9.7942 7.1962 9.7942 5.8301 6.8301 10.6603 2.866 13.2583 12.3923 13.2583 12.3923 14.1244 11.5263 14.1244 11.5263 14.9904 3.732 10.6603 14.9904 10.6603 2 2.366 3.366 15.8564 4.5981 9.7942 15.8564 8.9282 8.9282 16.7224 8.0622 10.6603 11.5263 13.4704 13.8689 12.1803 11.7817 13.0463 12.6477 12.6044 13.0029 14.3364 14.7349 11.3142 10.9157 13.9123 13.5138 11.7383 12.1369 15.2024 15.601 3.3335 4.1306 10.4482 10.0497 14.7783 14.3798 10.8723 11.2708 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 16.0685 16.467 4.9966 4.1996 9.5822 9.1836 15.6444 15.2458 8.7162 8.3176 9.4651 17.0324 17.2594 16.4124 7.6636 8.4607 11.2163 12.0632 11.8363 -6.567 -7.067 -4.567 -6.067 -6.567 -5.701 -7.433 -5.067 -6.567 1.433 0.933 2.433 -0.067 2.933 -0.567 3.933 -1.567 4.433 -7.067 -2.067 5.433 -3.067 -6.067 -7.433 -5.701 5.933 -6.567 -3.567 6.933 -5.067 -6.067 7.433 -6.567 -6.067 -6.567 0.8504 1.5407 1.5156 0.8254 3.0156 2.3253 -0.6496 0.0407 2.3504 3.0407 0.0156 -0.6746 4.5156 3.8254 -2.1496 -1.4593 3.8504 4.5407 -7.5419 -7.5419 -1.4844 -2.1747 6.0156 5.3254 -3.6496 -2.9593 -5.53 -5.757 -6.6039 -7.123 -7.97 -7.743 -6.011 -5.164 -5.391 5.3504 6.0407 -6.092 -6.092 -2.9844 -3.6746 7.5156 6.8254 -4.4844 -5.1746 -5.757 6.8961 7.743 7.97 -7.0419 -7.0419 -7.1039 -6.877 -6.03 5 31 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371F07A3802000000000000000000000000000000000000000000000000000000000000001E00000020000814E1800602080300051008400090088000000000000000000008000003000200000002000005000012000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-acetoxy-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-acetyloxy-3-hexadecoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-acetoxy-3-cetyloxy-propyl] 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVAUUPRFYPCOCA-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.36379006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H54NO7P 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 CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.36379006 35 1 1 0 0 0 0 0 1 -1