5965 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 35 35 8 8 8 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 2 -1 7 1 8 1 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 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 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 34 37 37 37 38 38 38 39 39 40 40 41 42 33 35 34 36 35 36 21 23 24 25 22 26 27 28 19 35 37 20 36 38 12 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 19 55 56 20 57 58 59 60 61 62 29 31 30 32 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 33 81 34 82 39 83 40 84 41 42 85 86 87 88 89 90 41 91 42 92 93 94 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 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 2 1 2 1 2 2 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 94 2.5 0 14.4142 8.352 15.2803 7.486 16.1463 6.62 13.5482 9.2181 11.8162 10.9501 11.8162 10.9501 12.6822 10.0841 12.6822 10.0841 13.5482 9.2181 16.1463 6.62 16.1463 17.1463 15.1463 6.62 5.62 7.62 15.2803 7.486 17.0123 5.754 15.2803 7.486 14.4142 8.352 12.6822 10.0841 17.0123 5.754 16.1463 6.62 12.0282 12.4267 10.7381 10.3395 11.6041 11.2056 11.1622 11.5607 12.8942 13.2928 9.872 9.4735 12.4701 12.0716 10.2962 10.6947 13.7603 14.1588 9.006 8.6075 16.7663 16.1463 15.5263 17.1463 17.7663 17.1463 15.1463 14.5263 15.1463 6 6.62 7.24 5.62 5 5.62 7.62 8.24 7.62 14.7433 8.023 17.5492 5.217 12.9922 12.1452 12.3722 9.7741 10.621 10.3941 17.5492 5.217 16.1463 6.62 10.12 10.12 16.12 4.62 14.62 6.12 19.12 1.62 14.62 6.12 10.62 10.12 11.62 9.12 12.12 8.62 13.12 7.62 13.62 7.12 18.12 2.62 20.12 19.12 19.12 0.62 1.62 1.62 17.62 3.12 17.62 3.12 16.62 4.12 15.12 5.62 15.12 5.62 16.62 4.12 16.12 4.62 10.0374 10.7277 10.7026 10.0123 12.2026 11.5123 8.5374 9.2277 11.5374 12.2277 9.2026 8.5123 13.7026 13.0123 7.0374 7.7277 13.0374 13.7277 7.7026 7.0123 20.12 20.74 20.12 18.5 19.12 19.74 19.74 19.12 18.5 0.62 0 0.62 2.24 1.62 1 1 1.62 2.24 17.93 2.81 17.93 2.81 15.6569 15.43 14.5831 5.0831 5.31 6.1569 16.31 4.43 15.5 5.24 8 8 8 8 8 8 8 8 8 8 8 8 21 21 22 22 29 30 31 32 33 34 39 40 29 31 30 32 33 34 39 40 41 42 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 686 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800001800000000000000000000000000000000306000000000000000014000001E0000000000080CC1900432CE830004008800244258008208002122000888000E6C880C2622C4B19B8C322866C61948E80790D0830000000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium;dibromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[[methyl-[10-[methyl-[oxo-[3-(trimethylammonio)phenoxy]methyl]amino]decyl]amino]-oxomethoxy]phenyl]ammonium;dibromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]azanium;dibromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium;dibromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHKBUDZECQDYBR-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 716.23348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H52Br2N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 716.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 714.23553 42 0 0 0 0 0 0 0 3 -1