5351805 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 7 7 7 7 7 7 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 3 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 20 22 22 22 23 23 23 7 9 16 10 17 31 19 21 23 17 21 12 42 21 43 44 8 13 11 12 14 18 11 15 24 14 15 25 26 27 28 29 30 20 32 33 34 20 22 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 9.0019 5.4718 2.868 4.6 9.0019 3.7282 8.1359 8.1359 9.8679 6.3359 7.2419 9.0019 7.2419 9.8679 6.3359 9.0019 4.6038 10.734 2.8718 3.7398 3.732 2.0077 2 7.2491 7.2491 10.4049 5.8001 8.3819 9.0019 9.6219 5.4742 10.424 11.2709 11.044 3.7421 2.3198 1.472 1.6956 1.6921 1.4619 2.3079 9.5388 3.1901 4.2639 -1.0144 1.0098 -0.4802 -0.4869 1.9856 -1.9835 -0.5144 0.4856 -0.5144 0.5064 1.0203 0.9856 -1.049 0.4856 -0.5352 -2.0144 0.5131 -1.0144 0.5198 1.0164 -0.9836 1.0231 -0.9769 1.6402 -1.669 0.7956 -0.8473 -2.0144 -2.6344 -2.0144 1.6298 -1.5513 -1.3244 -0.4775 1.6364 1.5588 1.3352 0.4874 -0.4387 -1.2848 -1.515 2.2956 -2.2915 -2.2956 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 7 7 8 8 9 10 10 12 13 17 19 7 9 19 21 17 21 8 13 11 12 14 11 15 14 15 20 20 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B80000000000000000000000000000000000000003C408000000000000081C000001C00100000000C08811E0433F097CC1000A003266264008280292102A009D8203864988828E2C0D9D1842408689002C8C8271080800E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(4-imino-1,2-dimethyl-6-quinolyl)-1,6-dimethyl-pyrimidin-1-ium-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(4-imino-1,2-dimethyl-6-quinolinyl)-1,6-dimethylpyrimidin-1-ium-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(4-imino-1,2-dimethylquinolin-6-yl)-1,6-dimethylpyrimidin-1-ium-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(4-imino-1,2-dimethylquinolin-6-yl)-1,6-dimethylpyrimidin-1-ium-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(4-azanylidene-1,2-dimethyl-quinolin-6-yl)-1,6-dimethyl-pyrimidin-1-ium-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-amino-1,6-dimethyl-pyrimidin-1-ium-4-yl)-(4-imino-1,2-dimethyl-6-quinolyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N6/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16/h5-9,18H,1-4H3,(H2,19,20,21)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KMJWBVJQFGRCEB-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.18276970 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21N6+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=N)C2=C(N1C)C=CC(=C2)NC3=NC(=[N+](C(=C3)C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=N)C2=C(N1C)C=CC(=C2)NC3=NC(=[N+](C(=C3)C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.18276970 23 0 0 0 0 0 0 0 1 -1