10921 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 35 35 7 7 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 2 -1 3 1 4 1 3 3 3 3 4 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 15 16 17 6 18 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 14 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5.9161 5.9161 1.403 10.9292 2.269 10.0632 3.135 9.1972 4.001 8.3312 4.8671 7.4651 5.7331 6.5991 0.5369 0.903 1.903 11.7953 11.4292 10.4292 2.6675 1.8705 9.6647 10.4617 2.7365 3.5335 9.5957 8.7987 4.3996 3.6025 7.9326 8.7297 4.4685 5.2656 7.8637 7.0666 6.1316 5.3346 6.2006 6.9976 0.2269 0 0.8469 1.4399 0.593 0.366 1.366 2.213 2.4399 12.1053 12.3322 11.4853 10.8923 11.7392 11.9662 10.9662 10.1192 9.8923 0 2.5 6.403 6.903 6.903 6.403 6.403 6.903 6.903 6.403 6.403 6.903 6.903 6.403 5.903 7.269 5.5369 7.403 6.0369 7.769 7.3779 7.3779 5.928 5.928 5.928 5.928 7.3779 7.3779 7.3779 7.3779 5.928 5.928 5.928 5.928 7.3779 7.3779 7.3779 7.3779 5.928 5.928 6.4399 5.593 5.366 7.579 7.8059 6.959 5.2269 5 5.8469 6.866 7.713 7.9399 5.7269 5.5 6.3469 8.079 8.3059 7.459 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B0000001800000000000000000000000000000000000000000000000000000000001C00000000000800C100040200030000000000000000000000000000000000000800000000020080000400000000000000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylammonio)decyl]ammonium;dibromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylammonio)decyl]ammonium;dibromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[10-(trimethylammonio)decyl]ammonium;dibromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HLXQFVXURMXRPU-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.13812 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H38Br2N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.14017 20 0 0 0 0 0 0 0 3 -1