18513297 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 8 7 7 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 3 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 4 5 11 12 18 19 6 9 7 8 7 10 26 13 15 12 16 17 14 27 28 29 14 30 31 32 33 34 20 35 21 36 23 37 24 38 22 39 22 40 41 25 42 25 43 44 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 5.9674 3.732 4.6318 4.6783 3.732 5.2619 4.6783 2.866 4.9889 6.2619 2.866 4.3211 2 2 2.866 6.7619 6.7619 5.6103 3.9639 7.7619 7.7619 8.2619 5.9209 4.2746 5.2531 4.8709 2.866 3.9385 3.7742 1.4631 1.4631 3.486 2.866 2.246 6.4519 6.4519 6.0243 3.3572 8.0719 8.0719 8.8819 6.5276 3.8605 5.4457 -0.2859 1.1756 -1.7745 0.8708 2.1756 1.6756 2.4803 2.6756 -0.0797 1.6756 0.6756 -0.824 2.1756 1.1756 3.6756 0.8095 2.5416 -1.9807 -2.5188 0.8095 2.5416 1.6756 -2.9313 -3.4693 -3.6756 3.0696 0.0556 -0.3361 -1.116 2.4856 0.8656 3.6756 4.2956 3.6756 0.2726 3.0785 -1.5193 -2.391 0.2726 3.0785 1.6756 -3.0591 -3.9308 -4.2649 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 5 5 6 8 10 10 11 13 16 17 18 19 20 21 23 24 4 5 11 18 19 6 7 8 7 13 16 17 14 14 20 21 23 24 22 22 25 25 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C588000000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80820F2C0D5B1842108608000C8C9071889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenyl-3-indolizinyl)-2-(1-pyridin-1-iumyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(8-methyl-2-phenyl-indolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N2O/c1-17-9-8-14-24-20(17)15-19(18-10-4-2-5-11-18)22(24)21(25)16-23-12-6-3-7-13-23/h2-15H,16H2,1H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKLAWKCDUJIIFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.149738234 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N2O+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CN2C1=CC(=C2C(=O)C[N+]3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.149738234 25 0 0 0 0 0 0 0 1 -1