24834756 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 16 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 3 4 5 6 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 21 22 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 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 50 51 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 63 63 64 64 65 65 66 66 66 67 67 67 68 69 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 88 89 4 7 8 68 5 9 10 69 6 11 12 70 212 213 214 61 62 182 82 90 83 91 90 215 216 90 217 218 91 219 220 91 221 222 23 26 92 93 24 27 94 95 25 28 96 97 29 98 99 30 100 101 31 102 103 32 104 105 33 106 107 34 108 109 35 110 111 36 112 113 37 114 115 38 116 117 39 118 119 40 120 121 41 122 123 42 124 125 43 126 127 44 128 129 45 130 131 46 132 133 47 134 135 48 136 137 49 138 139 56 140 141 57 142 143 58 144 145 63 146 147 64 148 149 65 150 151 52 54 152 153 53 55 154 155 59 156 157 60 158 159 61 160 161 62 162 163 73 164 165 74 166 167 75 168 169 66 170 171 67 172 173 174 175 176 177 68 76 69 77 70 78 71 178 179 72 180 181 79 80 81 82 183 184 83 185 186 187 188 189 190 191 192 193 194 195 84 196 85 197 86 198 87 199 88 200 89 201 202 203 204 205 87 206 88 207 89 208 209 210 211 1 2 2 1 1 2 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 2 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 2 1 2 1 2 1 1 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 15.2594 15.2594 15.2594 15.2594 15.2594 15.2594 16.2594 14.2594 16.2594 14.2594 16.2594 14.2594 10.0632 2.269 17.8574 0.5369 1.403 19.5895 18.7235 9.1972 9.1972 9.1972 10.0632 10.0632 10.0632 8.3312 8.3312 8.3312 10.9292 10.9292 10.9292 7.4651 7.4651 7.4651 11.7953 11.7953 11.7953 6.5991 6.5991 6.5991 12.6613 12.6613 12.6613 5.7331 5.7331 5.7331 13.5273 13.5273 13.5273 7.4651 12.6613 6.5991 13.5273 8.3312 11.7953 4.8671 4.8671 4.8671 5.7331 14.3933 9.1972 10.9292 14.3933 14.3933 14.3933 4.8671 15.2594 15.2594 15.2594 15.2594 4.001 16.1254 4.001 4.001 4.001 14.3933 14.3933 14.3933 16.1254 16.1254 16.1254 3.135 16.9914 15.2594 15.2594 15.2594 16.1254 16.1254 16.1254 1.403 18.7235 8.7987 9.5957 8.7987 9.5957 8.7987 9.5957 10.4617 9.6647 10.4617 9.6647 10.4617 9.6647 8.7297 7.9326 8.7297 7.9326 8.7297 7.9326 10.5307 11.3278 10.5307 11.3278 10.5307 11.3278 7.0666 7.8637 7.0666 7.8637 7.0666 7.8637 12.1938 11.3967 12.1938 11.3967 12.1938 11.3967 6.9976 6.2006 6.9976 6.2006 6.9976 6.2006 12.2628 13.0598 12.2628 13.0598 12.2628 13.0598 5.3346 6.1316 5.3346 6.1316 5.3346 6.1316 13.9258 13.1288 13.9258 13.1288 13.9258 13.1288 7.8637 7.0666 13.0598 12.2628 6.2006 6.9976 13.1288 13.9258 7.9326 8.7297 11.3967 12.1938 5.2656 4.4685 5.2656 4.4685 5.2656 4.4685 6.1316 5.3346 14.7919 13.9948 9.5957 8.7987 11.3278 10.5307 4.4685 5.2656 14.8608 15.6579 10.0632 4.3996 3.6025 16.5239 15.7269 3.691 3.4641 4.311 3.691 3.4641 4.311 3.691 3.4641 4.311 13.8564 13.8564 13.8564 16.6623 16.6623 16.6623 2.7365 3.5335 16.5929 17.3899 15.2594 15.2594 15.2594 16.6623 16.6623 16.6623 15.7963 15.7963 15.7963 0 0.5369 1.9399 0.866 20.1264 19.5895 19.2604 18.1865 17.48 10.55 3.62 18.48 11.55 4.62 17.48 17.48 10.55 10.55 3.62 3.62 22.1 22.6 22.6 22.6 21.1 22.6 21.1 15.98 9.05 2.12 16.48 9.55 2.62 16.48 9.55 2.62 15.98 9.05 2.12 15.98 9.05 2.12 16.48 9.55 2.62 16.48 9.55 2.62 15.98 9.05 2.12 15.98 9.05 2.12 16.48 9.55 2.62 22.6 22.6 22.1 22.1 22.1 22.1 16.48 9.55 2.62 22.6 22.6 22.6 22.6 15.98 9.05 2.12 22.1 22.1 16.48 9.55 2.62 22.6 22.6 15.98 9.05 2.12 14.98 8.05 1.12 15.98 9.05 2.12 22.1 22.1 14.48 7.55 0.62 14.98 8.05 1.12 22.1 22.1 15.5051 15.5051 8.575 8.575 1.645 1.645 16.9549 16.9549 10.0249 10.0249 3.095 3.095 16.9549 16.9549 10.0249 10.0249 3.095 3.095 15.5051 15.5051 8.575 8.575 1.645 1.645 15.5051 15.5051 8.575 8.575 1.645 1.645 16.9549 16.9549 10.0249 10.0249 3.095 3.095 16.9549 16.9549 10.0249 10.0249 3.095 3.095 15.5051 15.5051 8.575 8.575 1.645 1.645 15.5051 15.5051 8.575 8.575 1.645 1.645 16.9549 16.9549 10.0249 10.0249 3.095 3.095 23.0749 23.0749 23.0749 23.0749 21.6251 21.6251 21.6251 21.6251 21.6251 21.6251 21.6251 21.6251 16.9549 16.9549 10.0249 10.0249 3.095 3.095 23.0749 23.0749 23.0749 23.0749 23.0749 23.0749 23.0749 23.0749 21.6251 21.6251 21.6251 21.6251 21.48 23.0749 23.0749 23.0749 23.0749 16.5169 15.67 15.4431 9.5869 8.74 8.5131 2.6569 1.81 1.5831 14.67 7.74 0.81 16.29 9.36 2.43 21.6251 21.6251 21.6251 21.6251 13.86 6.93 0 14.67 7.74 0.81 18.79 11.86 4.93 22.29 23.22 20.79 20.79 22.29 23.22 20.79 20.79 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 63 63 64 64 65 65 68 69 70 76 77 78 79 80 81 84 85 86 68 76 69 77 70 78 79 80 81 84 85 86 87 88 89 87 88 89 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC006000000000000000000000000000000000003060C0000000000000015000001C04100800000C00C15804330182C00082A002204224704200412000000888980800880820228091108420002090008888071080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;2-[8-(8-guanidinooctylamino)octyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;2-dodecylbenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;2-dodecylbenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;2-dodecylbenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-[8-[bis(azanyl)methylideneamino]octylamino]octyl]guanidine;2-dodecylbenzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-(8-guanidinooctylamino)octyl]guanidine;2-laurylbesylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H41N7.3C18H30O3S/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAYMVFWOJIOUTA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1333.91704230 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C72H131N7O9S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1335.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1333.91704230 91 0 0 0 0 0 0 0 4 -1