18528944 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 3 -1 7 1 1 1 1 1 2 2 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 31 31 32 32 33 33 34 34 35 36 37 37 37 38 38 38 3 4 5 6 30 38 8 9 13 11 14 12 15 11 12 16 39 40 17 18 21 22 23 24 19 20 25 41 26 42 28 43 29 44 31 45 32 46 33 47 34 48 30 49 30 50 28 29 37 51 52 35 53 35 54 36 55 36 56 57 58 59 60 61 62 63 64 1 2 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 10.8681 4.001 10.0021 11.7341 10.3681 11.3681 4.001 3.135 4.8671 4.001 3.135 4.8671 4.001 2.269 5.7331 4.001 3.135 4.8671 4.8671 3.135 2.269 1.403 6.5991 5.7331 3.135 4.8671 4.001 4.8671 3.135 4.001 1.403 0.5369 7.4651 6.5991 0.5369 7.4651 4.001 3.135 2.5981 5.404 2.5981 5.404 5.404 2.5981 2.8059 1.403 6.5991 5.1962 2.5981 5.404 5.404 2.5981 1.403 0 8.0021 6.5991 0 8.0021 4.621 4.001 3.381 2.825 2.5981 3.445 5.8285 1.0369 5.3285 6.3285 6.6945 4.9624 5.0369 5.5369 5.5369 7.0369 6.5369 6.5369 4.0369 5.0369 5.0369 8.0369 3.5369 3.5369 8.5369 8.5369 4.0369 5.5369 5.5369 4.0369 2.5369 2.5369 10.0369 9.5369 9.5369 2.0369 3.5369 5.0369 5.0369 3.5369 4.0369 4.0369 11.0369 0.5369 6.8469 6.8469 3.8469 3.8469 8.2269 8.2269 3.7269 6.1569 6.1569 3.7269 2.2269 2.2269 9.8469 9.8469 2.9169 5.3469 5.3469 2.9169 3.7269 3.7269 11.0369 11.6569 11.0369 1.0739 0.2269 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 10 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 24 25 26 27 27 31 32 33 34 8 9 11 12 11 12 17 18 21 22 23 24 19 20 25 26 28 29 31 32 33 34 30 30 28 29 35 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000400000000000000000000000000000000003C60C182000000000001D400001E00000000000C0C819E0232C6930C1400A00324624400828820212220089820366C980C26E2C4B19B84302864C011C8E807B0C0C00EC0400000000000008080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2,6-diphenyl-4-(p-tolyl)pyridin-1-ium;perchlorate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium;perchlorate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium;perchlorate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin-1-ium;perchlorate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenyl-pyridin-1-ium;perchlorate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2,6-diphenyl-4-(p-tolyl)pyridin-1-ium;perchlorate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H26NO.ClHO4/c1-23-13-15-24(16-14-23)27-21-30(25-9-5-3-6-10-25)32(28-17-19-29(33-2)20-18-28)31(22-27)26-11-7-4-8-12-26;2-1(3,4)5/h3-22H,1-2H3;(H,2,3,4,5)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FNEDGNWCCWVLED-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.1499506 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H26ClNO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)OC)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)OC)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.1499506 38 0 0 0 0 0 0 0 2 -1