105494 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 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 7 1 1 1 1 1 2 3 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 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 32 32 32 33 33 33 34 34 34 35 35 35 3 4 5 6 31 34 9 10 12 13 14 31 80 11 36 37 18 38 39 14 40 41 42 43 44 45 46 47 48 49 16 17 50 51 19 52 53 20 54 55 56 57 58 21 59 60 22 61 62 23 63 64 24 65 66 25 67 68 26 69 70 27 71 72 28 73 74 29 75 76 32 33 77 30 78 79 31 81 82 83 84 85 86 87 88 35 89 90 91 92 93 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9.3617 6.5991 10.2278 8.4957 8.8617 9.8617 2.269 5.7331 3.135 1.403 4.001 1.769 2.769 4.8671 14.3933 13.5273 15.2594 0.5369 12.6613 16.1254 11.7953 16.9914 10.9292 17.8574 10.0632 18.7235 9.1972 19.5895 8.3312 7.4651 6.5991 20.4555 19.5895 11.0938 11.9598 3.5335 2.7365 1.0044 1.8015 3.6025 4.3996 2.3059 1.459 1.232 2.232 3.079 3.3059 5.2656 4.4685 13.9948 14.7919 13.9258 13.1288 15.6579 14.8608 0.8469 0 0.2269 12.2628 13.0598 15.7269 16.5239 12.1938 11.3967 17.3899 16.5929 10.5307 11.3278 17.4589 18.256 10.4617 9.6647 19.122 18.3249 8.7987 9.5957 19.5895 8.7297 7.9326 5.7331 7.0666 7.8637 20.7655 20.9925 20.1455 18.9695 19.5895 20.2095 10.6953 11.4923 12.2698 12.4967 11.6498 0.866 7.023 1.366 0.366 1.732 0 5.523 5.523 6.023 5.023 5.523 6.389 4.6569 6.023 5.523 6.023 6.023 5.523 5.523 5.523 6.023 6.023 5.523 5.523 6.023 6.023 5.523 5.523 6.023 5.523 6.023 6.023 4.523 0.866 1.366 6.4979 6.4979 4.548 4.548 5.048 5.048 6.699 6.9259 6.079 4.3469 4.12 4.9669 6.4979 6.4979 5.048 5.048 6.4979 6.4979 6.4979 6.4979 6.0599 5.833 4.986 5.048 5.048 5.048 5.048 6.4979 6.4979 6.4979 6.4979 5.048 5.048 5.048 5.048 6.4979 6.4979 6.4979 6.4979 5.048 5.048 6.143 6.4979 6.4979 4.903 5.048 5.048 5.486 6.333 6.5599 4.523 3.903 4.523 0.3911 0.3911 0.8291 1.676 1.903 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3800400000000000000000000000000000000000000000000000000000000000001E00100000000D00E18006020003C0000008000110103000000000000000008108000000001200C0000400000016008000011888C08C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]ammonium;ethyl sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-[(16-methyl-1-oxoheptadecyl)amino]propyl]ammonium;ethyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium;ethyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium;ethyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium;ethyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]ammonium;ethyl sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H52N2O.C2H6O4S/c1-6-27(4,5)23-19-22-26-25(28)21-18-16-14-12-10-8-7-9-11-13-15-17-20-24(2)3;1-2-6-7(3,4)5/h24H,6-23H2,1-5H3;2H2,1H3,(H,3,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMWSVOVXSVRHAO-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.40664413 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H58N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.40664413 35 0 0 0 0 0 0 0 2 -1