319089 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 8 8 8 7 7 7 7 7 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 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 6 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 21 21 21 22 22 23 23 24 25 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 37 38 38 38 6 6 26 10 15 19 12 20 17 26 27 51 36 37 38 28 33 11 14 12 13 16 17 39 18 40 16 41 42 18 43 44 45 46 22 23 24 25 26 24 47 25 48 49 50 29 30 31 32 31 52 32 53 54 55 34 35 36 56 37 57 58 59 60 61 62 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 2 2.8718 10.7282 6.3981 6.3981 2.868 9.8622 13.3263 13.3263 5.532 5.532 6.3981 4.6381 4.6381 7.2641 7.2641 3.732 3.732 6.3981 7.2641 8.9962 8.1301 7.2641 8.9962 8.1301 9.8622 10.7282 12.4602 11.5942 10.7282 12.4602 11.5942 13.3263 12.4602 14.1923 12.4602 14.1923 13.3263 4.6453 4.6453 7.801 7.801 3.1963 5.7781 6.3981 7.0181 8.1301 6.7272 9.5331 8.1301 9.3252 11.5942 10.1913 12.9972 11.5942 11.9233 14.7292 11.9233 14.7292 13.9463 13.3263 12.7063 -3.9725 -2.4759 -1 -5.5 -2.5 -3.4758 0.5 5.5 2.5 -5 -4 -3.5 -3.4653 -5.5347 -5 -4 -3.9792 -5.0208 -6.5 -2 -1 -2.5 -1 -2 -0.5 -0.5 1 2 0.5 2 1 2.5 3.5 4 4 5 5 6.5 -2.8454 -6.1546 -5.31 -3.69 -5.3329 -6.5 -7.12 -6.5 -3.12 -0.69 -2.31 0.12 0.81 -0.12 2.31 0.69 3.12 3.69 3.69 5.31 5.31 6.5 7.12 6.5 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 4 4 8 8 10 10 11 11 12 13 14 15 17 20 20 21 21 22 23 27 27 28 28 29 30 33 33 34 35 10 15 36 37 11 14 12 13 16 17 18 16 18 22 23 24 25 24 25 29 30 31 32 31 32 34 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07BB0000000000000000000000000000000000000003060C1020000000000815000001E00140000000C08C1980432C083D04000A903257657008200002502002888013864DA0820B2C09591842108609400C8C9871889809E08008040000200001001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitro-4-quinolylidene)amino]-N-[4-[(1-methyl-4-pyridylidene)amino]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitro-4-quinolinylidene)amino]-N-[4-[(1-methyl-4-pyridinylidene)amino]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-<I>N</I>-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitro-quinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-6-nitro-4-quinolylidene)amino]-N-[4-[(1-methyl-4-pyridylidene)amino]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-7-9-23(10-8-21)32-29(36)20-3-5-22(6-4-20)31-27-15-18-34(2)28-12-11-25(35(37)38)19-26(27)28/h3-19H,1-2H3,(H,32,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SDVVSJQTYKFAFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.19098865 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H24N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C=C(C=C5)[N+](=O)[O-])C)C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C=C(C=C5)[N+](=O)[O-])C)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.19098865 38 0 0 0 0 0 0 0 1 -1