177977 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 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 33 33 33 34 34 34 35 35 36 36 36 37 37 38 38 39 40 41 41 41 3 4 5 35 24 97 9 10 12 13 18 24 70 32 33 34 11 42 43 15 44 45 14 46 47 48 49 50 51 52 53 16 54 55 18 56 57 17 58 59 19 60 61 62 63 20 64 65 21 66 67 22 68 69 23 71 72 25 73 74 26 27 75 76 28 29 77 78 79 30 80 31 81 32 82 32 83 84 85 86 87 88 89 37 38 39 40 41 39 90 40 91 92 93 94 95 96 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 13.2202 0.5369 13.2202 14.2202 12.2202 4.001 2.269 1.403 4.8671 3.135 4.8671 3.501 4.501 5.7331 3.135 5.7331 6.5991 2.269 6.5991 7.4651 7.4651 8.3312 8.3312 1.403 9.1972 1.403 9.1972 0.5369 2.269 0.5369 2.269 1.403 0.5369 2.269 13.2202 13.2202 12.3541 14.0862 12.3541 14.0862 13.2202 5.0791 5.4776 2.923 2.5244 4.655 4.2565 4.038 3.191 2.9641 3.9641 4.811 5.038 5.9451 6.3437 3.3471 3.7456 5.521 5.1225 6.8112 7.2097 2.0569 1.6584 6.3871 5.9885 7.6772 8.0757 7.2531 6.8546 2.8059 8.5432 8.9417 8.1191 7.7206 9.4092 9.8078 9.8172 9.1972 8.5772 0 2.8059 0 2.8059 0.2269 0 0.8469 1.959 2.8059 2.579 11.8172 14.6231 11.8172 14.6231 12.6002 13.2202 13.8402 13.7571 10.7335 5.5369 11.7335 10.7335 10.7335 8.5369 5.5369 1.0369 9.0369 8.0369 10.0369 9.403 7.6709 10.5369 7.0369 11.5369 12.0369 6.5369 13.0369 13.5369 14.5369 15.0369 16.0369 5.0369 16.5369 4.0369 17.5369 3.5369 3.5369 2.5369 2.5369 2.0369 0.5369 0.5369 9.7335 7.7335 9.2335 9.2335 8.2335 8.2335 6.7335 8.4543 9.1446 8.6195 7.9293 10.6195 9.9293 9.713 9.9399 9.093 7.3609 7.134 7.9809 9.9543 10.6446 6.4543 7.1446 12.1195 11.4293 11.4543 12.1446 7.1195 6.4293 13.6195 12.9293 12.9543 13.6446 15.1195 14.4293 5.2269 14.4543 15.1446 16.6195 15.9293 15.9543 16.6446 17.5369 18.1569 17.5369 3.8469 3.8469 2.2269 2.2269 1.0739 0.2269 0 0 0.2269 1.0739 9.5435 9.5435 7.9235 7.9235 6.7335 6.1135 6.7335 12.0435 8 8 8 8 8 8 8 8 8 8 8 8 26 26 28 29 30 31 35 35 36 36 37 38 28 29 30 31 32 32 37 38 39 40 39 40 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3800400000000000000000000000000000000000306000000000000000014000001E04100800000C08C1D80432C183C00082880225525070C200402502000888990864C8082032C0D591842108609600C8C9871889809E18000000000000003000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethyl-ammonium;4-methylbenzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[[4-(dimethylamino)phenyl]-oxomethyl]amino]propyl-dodecyl-dimethylammonium;4-methylbenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethylazanium;4-methylbenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethylazanium;4-methylbenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(dimethylamino)phenyl]carbonylamino]propyl-dodecyl-dimethyl-azanium;4-methylbenzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(dimethylamino)benzoyl]amino]propyl-lauryl-dimethyl-ammonium;tosylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H47N3O.C7H8O3S/c1-6-7-8-9-10-11-12-13-14-15-22-29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h17-20H,6-16,21-23H2,1-5H3;2-5H,1H3,(H,8,9,10)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RLPAVRZVJNPKLX-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.39915345 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H56N3O4S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.39915345 41 0 0 0 0 0 0 0 2 -1