70621959 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 17 12 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 2 2 3 -1 4 -1 1 3 4 5 6 7 7 7 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 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 39 40 40 40 41 41 41 44 44 44 45 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114 115 116 117 118 119 120 121 122 123 124 125 16.4914 16.9914 17.8574 16.1254 18.7235 15.2594 17.003 26.5177 7.4651 25.6517 8.3312 27.3837 6.5991 24.7856 9.1972 28.2498 5.7331 23.9196 10.0632 29.1158 4.8671 23.0536 10.9292 29.9818 4.001 22.1876 11.7953 30.8478 3.135 21.3215 12.6613 31.7139 2.269 20.4555 13.5273 32.5799 1.403 19.5895 14.3933 33.4459 0.5369 18.7235 15.2594 17.8121 17.503 16.503 16.194 26.9162 26.1192 7.8637 7.0666 25.2531 26.0502 7.9326 8.7297 26.9852 27.7823 6.2006 6.9976 25.1842 24.3871 9.5957 8.7987 28.6483 27.8512 6.1316 5.3346 23.5211 24.3182 9.6647 10.4617 28.7172 29.5143 4.4685 5.2656 23.4521 22.6551 11.3278 10.5307 30.3803 29.5833 4.3996 3.6025 21.789 22.5861 11.3967 12.1938 30.4493 31.2464 2.7365 3.5335 21.7201 20.923 13.0598 12.2628 32.1124 31.3153 2.6675 1.8705 20.057 20.854 13.1288 13.9258 32.1813 32.9784 1.0044 1.8015 19.988 19.191 14.7919 13.9948 33.7559 33.9828 33.1359 0.8469 0 0.2269 18.1221 18.3785 18.1095 17.4382 17.003 16.1386 15.6044 17.4914 0 3.5 4 4 2.5 2.5 7.1569 4 4 3.5 3.5 3.5 3.5 4 4 4 4 3.5 3.5 3.5 3.5 4 4 4 4 3.5 3.5 3.5 3.5 4 4 4 4 3.5 3.5 3.5 3.5 4 4 4 4 3.5 3.5 7.7447 8.6958 8.6958 7.7447 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 3.4631 4.31 4.5369 4.5369 4.31 3.4631 7.2078 7.9969 8.8247 9.3124 6.5369 9.1974 7.5531 0 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3800040020000000000000000000000100000000000000000000000000000000001E00100000000800C18004020802C00000880020D6480000000020020008008108000800001200010004000004100000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3-dihydro-1<I>H</I>-pyrrole;octadecanoate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;2-pyrroline;stearate;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C18H36O2.C4H7N.ClH.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-5-3-1;;/h2*2-17H2,1H3,(H,19,20);1,3,5H,2,4H2;1H;/q;;;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HZLRNSKXGIZCSW-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.5469794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H78ClMgNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 696.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].C1CNC=C1.[Mg+2].Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].C1CNC=C1.[Mg+2].Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.5469794 47 0 0 0 0 0 0 0 5 -1