11102 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 35 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 36 36 36 37 38 38 38 35 38 7 8 10 11 13 19 22 22 31 22 32 9 39 40 13 41 42 12 43 44 45 46 47 48 49 50 14 51 52 53 54 15 55 56 16 57 58 17 59 60 18 61 62 20 63 64 25 65 66 21 67 68 23 69 70 24 71 72 26 73 74 28 29 27 75 76 30 77 78 33 79 34 80 36 81 82 37 83 37 84 35 85 35 86 87 88 89 90 91 92 93 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 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 9.3802 1.403 4.8671 2.269 1.403 3.135 5.7331 4.001 6.5991 5.3671 4.3671 7.4651 3.135 8.3312 9.1972 10.0632 10.9292 11.7953 1.403 12.6613 13.5273 2.269 14.3933 15.2594 1.403 16.1254 16.9914 0.5369 2.269 17.8574 1.403 3.135 0.5369 2.269 1.403 18.7235 2.269 0.5369 5.3346 6.1316 4.3996 3.6025 6.9976 6.2006 5.904 5.6771 4.8301 3.8301 4.0571 4.904 7.0666 7.8637 2.7365 3.5335 8.7297 7.9326 8.7987 9.5957 10.4617 9.6647 10.5307 11.3278 12.1938 11.3967 1.1909 0.7924 12.2628 13.0598 13.9258 13.1288 13.9948 14.7919 15.6579 14.8608 15.7269 16.5239 17.3899 16.5929 0 2.8059 17.4589 18.256 0.866 3.672 0 2.8059 19.0335 19.2604 18.4135 2.269 0.2269 0 0.8469 0 3.5369 7.5369 8.0369 9.5369 9.5369 7.0369 8.0369 7.5369 8.403 6.6709 7.0369 7.5369 7.5369 7.0369 7.5369 7.0369 7.5369 7.5369 7.0369 7.5369 9.0369 7.0369 7.5369 6.5369 7.0369 7.5369 6.0369 6.0369 7.0369 10.5369 10.5369 5.0369 5.0369 4.5369 7.5369 11.0369 3.0369 6.562 6.562 8.5119 8.5119 8.0119 8.0119 8.093 8.9399 8.713 6.9809 6.134 6.3609 6.562 6.562 7.062 7.062 8.0119 8.0119 6.562 6.562 8.0119 8.0119 6.562 6.562 8.0119 8.0119 8.1195 7.4293 6.562 6.562 8.0119 8.0119 6.562 6.562 8.0119 8.0119 6.562 6.562 8.0119 8.0119 6.3469 6.3469 6.562 6.562 10.8469 10.8469 4.7269 4.7269 7 7.8469 8.0739 11.6569 3.5739 2.7269 2.5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 25 25 28 29 31 32 33 34 22 31 22 32 28 29 33 34 37 37 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 515 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FA0000010000000000000000000000000000000003C400000000000000001C000001E00000000000C04C19A063F9697081400A002306764008288293122A009D8203E6C988C6EA2C4F95B9434286CC013C8A82790D0820E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-ammonium;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-azanium;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cetyl-dimethyl-[2-[p-anisyl(2-pyrimidyl)amino]ethyl]ammonium;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBWDWFZTSDZAIG-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.35592 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H55BrN4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 591.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.35592 38 0 0 0 0 0 0 0 2 -1