69366036 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 21 22 23 23 24 25 25 25 26 26 26 22 18 25 20 26 8 9 10 12 12 13 8 21 15 21 11 14 27 28 16 17 13 15 29 18 30 31 32 19 22 33 23 34 20 20 35 36 24 24 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 8 9 10 12 3 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 4 7.5022 7.518 4 5.732 3.1405 3.9728 4 3 3.5 4.866 4.866 5.732 2.5 4.85 4 2.5 6.642 5.748 6.6501 3.1271 3.5 2 2.5 8.374 7.5219 3.1077 2.4174 4.866 1.9631 2.19 3.0369 4.62 2.19 5.7456 2.5842 1.38 2.19 8.0702 8.9145 8.6778 6.9019 7.5243 8.1419 3.7546 -0.7064 -2.7546 0.2905 0.2905 -1.2043 -2.7138 -0.7095 0.2905 1.1565 -1.2095 0.7905 -0.7095 -0.5755 -2.251 2.0226 1.1565 -1.2164 -2.7788 -2.258 -2.1959 2.8886 2.0226 2.8886 -1.1963 -3.7546 0.9011 0.5026 1.4105 -0.2655 -1.1125 -0.8855 2.0226 0.6196 -3.3988 -2.4953 2.0226 3.4255 -1.7368 -1.5001 -0.6558 -3.757 -4.3746 -3.7522 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 7 7 8 10 10 11 11 13 15 16 17 18 19 22 23 9 8 21 15 21 11 16 17 13 15 18 19 22 23 20 20 24 24 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000010000000000000000000000000000000003C6081000000000000B1F400001E0040000001AC0CC19E0637F6F7081400A003266364008288293122A409D8203FECB88F2E62C4F9DB85342A6EC01BCAEA37B0D0130E2040010205025000408002040A04A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-1(12),2,4,7,9(13),10-hexaene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-bromophenyl)-6-ethyl-10,11-dimethoxy-2,4,8-triaza-6-azoniatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18BrN4O2/c1-4-24(13-7-5-6-12(20)8-13)11-23-17-16-14(21-10-22-19(16)24)9-15(25-2)18(17)26-3/h5-11H,4H2,1-3H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQCOGRQBKJEZDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.06131 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18BrN4O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC[N+]1(C=NC2=C3C1=NC=NC3=CC(=C2OC)OC)C4=CC(=CC=C4)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[N+]1(C=NC2=C3C1=NC=NC3=CC(=C2OC)OC)C4=CC(=CC=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.06131 26 1 0 1 0 0 0 0 1 -1