44147138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 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 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 47 48 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 62 62 65 65 66 66 67 67 67 68 68 68 69 69 70 70 71 71 71 71 72 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 78 79 79 79 80 80 80 81 81 81 82 82 82 63 221 64 222 63 64 37 43 44 38 45 46 9 11 83 84 10 12 85 86 13 87 88 14 89 90 15 91 92 16 93 94 17 95 96 18 97 98 19 99 100 20 101 102 21 103 104 22 105 106 23 107 108 24 109 110 25 111 112 26 113 114 27 115 116 28 117 118 29 119 120 30 121 122 31 123 124 32 125 126 33 127 128 34 129 130 35 131 132 36 133 134 37 135 136 38 137 138 39 139 140 40 141 142 143 144 145 146 41 147 148 42 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 49 51 169 170 50 52 171 172 53 173 174 54 175 176 55 177 178 56 179 180 57 181 182 58 183 184 59 185 186 60 187 188 61 189 190 62 191 192 63 193 194 64 195 196 65 197 66 198 67 199 68 200 69 201 202 70 203 204 77 205 78 206 73 75 207 208 74 76 209 210 77 211 212 78 213 214 79 215 216 80 217 218 219 220 81 223 224 82 225 226 227 228 229 230 231 232 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 61 57 197 65 67 199 1 1 62 58 198 66 68 200 1 1 69 67 205 77 73 219 1 1 70 68 206 78 74 220 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 4.001 4.001 4.8671 4.8671 1.403 1.403 9.1972 9.1972 8.3312 8.3312 10.0632 10.0632 7.4651 7.4651 10.9292 10.9292 6.5991 6.5991 11.7953 11.7953 5.7331 5.7331 12.6613 12.6613 4.8671 4.8671 13.5273 13.5273 4.001 4.001 14.3933 14.3933 3.135 3.135 15.2594 15.2594 2.269 2.269 16.1254 16.1254 16.9914 16.9914 0.5369 1.403 0.5369 1.403 8.3312 8.3312 9.1972 9.1972 7.4651 7.4651 10.0632 10.0632 6.5991 6.5991 10.9292 10.9292 5.7331 5.7331 11.7953 11.7953 4.8671 4.8671 12.6613 12.6613 12.6613 12.6613 13.5273 13.5273 12.6613 12.6613 12.6613 12.6613 11.7953 11.7953 13.5273 13.5273 11.7953 11.7953 10.9292 10.9292 9.5957 8.7987 9.5957 8.7987 7.9326 8.7297 7.9326 8.7297 9.6647 10.4617 9.6647 10.4617 7.8637 7.0666 7.8637 7.0666 11.3278 10.5307 11.3278 10.5307 6.2006 6.9976 6.2006 6.9976 11.3967 12.1938 11.3967 12.1938 6.1316 5.3346 6.1316 5.3346 13.0598 12.2628 13.0598 12.2628 4.4685 5.2656 4.4685 5.2656 13.1288 13.9258 13.1288 13.9258 4.3996 3.6025 4.3996 3.6025 14.7919 13.9948 14.7919 13.9948 2.7365 3.5335 2.7365 3.5335 14.8608 15.6579 14.8608 15.6579 2.6675 1.8705 2.6675 1.8705 16.5239 15.7269 16.5239 15.7269 16.6814 17.5284 17.3014 16.6814 17.5284 17.3014 0.8469 0 0.2269 0.783 1.403 2.023 0.8469 0 0.2269 0.783 1.403 2.023 7.9326 8.7297 7.9326 8.7297 9.5957 8.7987 9.5957 8.7987 7.8637 7.0666 7.8637 7.0666 9.6647 10.4617 9.6647 10.4617 6.2006 6.9976 6.2006 6.9976 11.3278 10.5307 11.3278 10.5307 6.1316 5.3346 6.1316 5.3346 11.7953 11.7953 13.1982 13.1982 12.4492 12.0507 12.4492 12.0507 14.0643 14.0643 13.2719 12.8733 13.2719 12.8733 12.0507 12.4492 12.0507 12.4492 11.1847 11.5832 11.1847 11.5832 14.0643 14.0643 3.4641 3.4641 12.4058 12.0073 12.4058 12.0073 11.2392 10.3923 10.6192 11.2392 10.3923 10.6192 1.5 11.5369 0 10.0369 26.3508 21.6939 26.8508 22.1939 26.3508 21.6939 26.3508 21.6939 26.8508 22.1939 26.8508 22.1939 26.3508 21.6939 26.3508 21.6939 26.8508 22.1939 26.8508 22.1939 26.3508 21.6939 26.3508 21.6939 26.8508 22.1939 26.8508 22.1939 26.3508 21.6939 26.3508 21.6939 26.8508 22.1939 26.8508 22.1939 26.3508 21.6939 26.8508 25.3508 22.1939 20.6939 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1 11.0369 1.5 11.5369 2.5 12.5369 3 13.0369 5.5 15.5369 4.5 14.5369 6 16.0369 4 14.0369 7 17.0369 7.5 17.5369 27.3258 27.3258 22.6688 22.6688 25.8759 25.8759 21.2189 21.2189 25.8759 25.8759 21.2189 21.2189 27.3258 27.3258 22.6688 22.6688 27.3258 27.3258 22.6688 22.6688 25.8759 25.8759 21.2189 21.2189 25.8759 25.8759 21.2189 21.2189 27.3258 27.3258 22.6688 22.6688 27.3258 27.3258 22.6688 22.6688 25.8759 25.8759 21.2189 21.2189 25.8759 25.8759 21.2189 21.2189 27.3258 27.3258 22.6688 22.6688 27.3258 27.3258 22.6688 22.6688 25.8759 25.8759 21.2189 21.2189 25.8759 25.8759 21.2189 21.2189 27.3258 27.3258 22.6688 22.6688 27.3258 27.3258 22.6688 22.6688 25.8139 26.0408 26.8877 21.1569 21.3839 22.2308 27.3877 27.1608 26.3139 25.3508 24.7308 25.3508 22.7308 22.5039 21.6569 20.6939 20.0739 20.6939 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.5251 0.5251 10.562 10.562 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.38 10.4169 1.19 11.2269 3.0826 2.3923 13.1195 12.4293 2.69 12.7269 5.3923 6.0826 15.4293 16.1195 4.6077 3.9174 14.6446 13.9543 6.1077 5.4174 16.1446 15.4543 4.31 14.3469 1.19 11.2269 6.8923 7.5826 16.9293 17.6195 8.0369 7.81 6.9631 18.0739 17.8469 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 443 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3800000000000000000000000000000000000000000000000000000000000000001E00000800000800C18004020803000200880020D2080000000020000008080108000800001200810004400004800008000398C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-1-octadecanamine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyloctadecan-1-amine;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl(stearyl)amine;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C20H43N.2C18H32O2/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*4-20H2,1-3H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;;2*7-6-,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEQAZPQRINNBIN-YZIKIUMYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1155.15956127 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C76H150N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1156.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCN(C)C.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1155.15956127 82 0 0 0 4 4 0 0 4 1