57573066 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 9 9 8 7 7 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 4 1 5 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 14 15 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 13 14 7 11 7 10 17 12 22 24 7 8 13 9 15 12 14 11 18 19 20 16 16 27 28 29 30 31 32 33 21 34 23 35 25 36 23 37 26 38 39 40 41 42 26 43 44 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 6.2619 9.2619 4.6783 4.6783 9.2619 6.2619 5.2619 6.7619 7.7619 3.732 3.732 8.2619 6.7619 8.2619 6.2619 7.7619 4.9889 2.866 2.866 7.7619 2 9.7619 2 9.7619 8.2619 9.2619 5.7249 5.9519 6.7988 8.0719 5.5783 5.1815 4.3996 2.866 2.866 7.1419 1.4631 10.3819 1.4631 10.2988 10.0719 9.2249 7.9519 9.5719 2.5865 0.8544 0.0497 1.6592 -0.8776 0.8544 0.8544 -0.0116 -0.0116 1.3544 0.3544 -0.8776 1.7204 0.8544 -0.8776 1.7204 2.6097 1.8544 -0.1456 -1.7436 1.3544 -1.7436 0.3544 -0.0116 -2.6097 -2.6097 -0.5676 -1.4146 -1.1876 2.2574 2.4171 3.199 2.8023 2.4744 -0.7656 -1.7436 1.6644 -1.7436 0.0444 -0.3216 0.5253 0.2984 -3.1466 -3.1466 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 8 9 10 10 11 12 13 14 18 19 20 21 22 25 7 11 7 10 12 22 8 13 9 14 11 18 19 20 16 16 21 23 25 23 26 26 2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21800000000000000000000000000001600000003C608000000000005801FC00001F00000000000C0CC19E0C3EC6B30C1440A803B57754048288203F622008D821BF6CD80E26F2C4B5BB8F3928E4C611D8E98798D9E39E80000200001010000000040000202000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-difluoro-2-methyl-3-(1-methyl-2-pyridin-1-iumyl)phenyl]-3-methyl-1,3-benzoxazol-3-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-bis(fluoranyl)-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18F2N2O/c1-13-19(17-9-6-7-11-24(17)2)14(22)12-15(23)20(13)21-25(3)16-8-4-5-10-18(16)26-21/h4-12H,1-3H3/q+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YEXPFFSFKSBFMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.13871953 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18F2N2O+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC(=C1C2=[N+](C3=CC=CC=C3O2)C)F)F)C4=CC=CC=[N+]4C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC(=C1C2=[N+](C3=CC=CC=C3O2)C)F)F)C4=CC=CC=[N+]4C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.13871953 26 0 0 0 0 0 0 0 1 -1