6243 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 17 17 17 17 17 17 7 7 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 5 -1 6 -1 7 1 8 1 1 2 3 4 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 21 19 20 21 22 9 10 11 15 12 16 17 18 12 23 24 13 25 26 14 27 28 29 30 14 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 22 22 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 1 1 1 1 1 2 2 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 1.732 1.732 0 0 3.7353 3.7353 4.1279 6.6595 4.9369 3.5443 3.5443 5.8505 2.5981 2.5981 4.9369 7.4685 7.2473 6.0717 1.732 1.732 0.866 0.866 4.4909 5.2836 3.2933 4.0817 4.0817 3.2933 6.2965 5.5038 5.3014 5.4385 4.5725 7.1041 7.9701 7.8329 7.7489 7.6117 6.7457 5.5701 5.7073 6.5733 0.0794 4.0794 1.0794 3.0794 6.0772 8.5744 2.0794 1.3106 1.4917 1.2747 2.8842 1.8984 1.5794 2.5794 2.6672 0.7228 2.1196 0.5016 1.0794 3.0794 1.5794 2.5794 1.061 0.9777 0.7078 0.9655 3.1934 3.4511 2.3291 2.4124 2.1656 3.0316 3.1688 0.2212 0.3584 1.2244 1.7552 2.6212 2.484 0.866 0 0.1372 8 8 8 8 8 8 13 13 14 19 20 21 14 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000070000000000000000000000000160000000300000000000000058010000001C02000000000C02C11824020083000000800200400000820000200400008A400806880860228192119420086080008888071080800E84001020009100040800204001220008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-ium-2-yl)ethyl]ammonium;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]ammonium;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-[4,5,6,7-tetrakis(chloranyl)-2-methyl-1,3-dihydroisoindol-2-ium-2-yl]ethyl]azanium;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-ium-2-yl)ethyl]ammonium;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20Cl4N2.2ClH/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXXUGBPKQDTBQW-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.972815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20Cl6N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].[Cl-] 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 2021.10.14 425.975765 22 0 0 0 0 0 0 0 3 -1