39484 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 7 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 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 6 7 10 3 4 5 8 9 6 14 7 15 16 17 11 18 12 19 20 21 22 13 23 13 24 25 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 2.866 2.866 2.866 3.732 2 3.732 2 2 3.732 2.866 2 3.732 2.866 4.269 1.4631 4.269 1.4631 1.4631 4.269 2.246 2.866 3.486 1.4631 4.269 2.866 -2 0 1 -0.5 -0.5 -1.5 -1.5 1.5 1.5 -3 2.5 2.5 3 -0.19 -0.19 -1.81 -1.81 1.19 1.19 -3 -3.62 -3 2.81 2.81 3.62 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 5 8 9 11 12 6 7 4 5 8 9 6 7 11 12 13 13 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07200000000000000000000000000000000000000003C400000000000000001C000001C00000000000C00C11A043E80930C1000A0023067440082802031022008D820386498082062C09191842008608000C8C8071080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-pyridin-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpyridin-1-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpyridin-1-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpyridin-1-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-pyridin-1-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-pyridin-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FMGYKKMPNATWHP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.096974387 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=CC=C(C=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=CC=C(C=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.096974387 13 0 0 0 0 0 0 0 1 -1