45281151 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 16 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 7 1 8 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 43 44 45 45 45 46 46 46 49 49 50 51 51 52 53 53 54 54 54 55 55 56 56 57 58 59 59 59 4 5 6 53 47 48 15 17 25 16 18 26 17 19 27 18 20 28 13 43 14 44 47 86 48 87 19 21 20 22 23 24 60 61 33 35 34 36 29 62 30 63 64 65 66 67 68 69 31 70 32 71 31 72 32 73 74 75 37 76 38 77 39 78 40 79 41 80 42 81 41 82 42 83 43 44 84 85 47 49 51 48 50 52 50 88 89 52 90 91 55 56 57 58 59 57 92 58 93 94 95 96 97 98 1 2 2 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 11 -1 13 43 41 84 3 1 12 -1 14 44 42 85 3 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 11.7988 9.2988 14.2988 11.7988 12.7988 10.7988 3.2152 20.3824 2.269 21.3286 8.2988 15.2988 9.2988 14.2988 3.7988 19.7988 2.269 21.3286 3.2152 20.3824 4.7988 18.7988 1.403 22.1947 3.5259 20.0718 1.403 22.1947 0.5369 23.0607 0.5369 23.0607 5.2988 18.2988 5.2988 18.2988 6.2988 17.2988 6.2988 17.2988 6.7988 16.7988 7.7988 15.7988 10.7988 12.7988 9.7988 13.7988 11.2988 12.2988 11.2988 12.2988 11.7988 11.7988 12.6648 10.9328 12.6648 10.9328 11.7988 3.4078 20.1898 1.403 22.1947 2.9366 3.7185 4.1152 19.4824 19.8792 20.6611 1.403 22.1947 0 23.5976 0 23.5976 4.9888 18.6088 4.9888 18.6088 6.6088 16.9888 6.6088 16.9888 8.1088 15.4888 9.6088 13.9888 10.9888 12.6088 10.9888 12.6088 13.2018 10.3959 13.2018 10.3959 11.1788 11.7988 12.4188 4.62 12.5612 10.8291 5.62 4.62 4.62 9.1584 12.6225 10.4631 13.9272 10.8291 12.5612 10.8291 12.5612 9.9631 13.4272 9.4631 12.9272 10.7678 14.232 9.9631 13.4272 8.9631 12.4272 8.2079 11.672 10.9631 14.4272 9.4631 12.9272 10.4631 13.9272 10.8291 12.5612 9.0971 14.2932 10.8291 12.5612 9.0971 14.2932 9.9631 13.4272 9.9631 13.4272 11.6952 11.6952 11.6952 11.6952 10.8291 10.8291 12.5612 12.5612 3.62 1.62 3.12 3.12 2.12 2.12 0.62 11.3572 14.8213 8.3431 11.8072 8.0152 7.6185 8.4005 11.8646 11.0826 11.4794 11.5831 15.0472 9.1531 12.6172 10.7731 14.2372 11.3661 12.0243 8.5602 14.8302 11.3661 12.0243 8.5602 14.8302 9.4262 13.9642 10.2922 13.0981 10.2922 10.2922 13.0981 13.0981 3.43 3.43 1.81 1.81 0.62 0 0.62 8 8 8 8 8 8 8 8 8 8 1 1 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 8 8 8 8 7 7 8 8 9 9 9 10 10 10 11 12 15 16 17 18 21 21 22 22 23 24 27 28 29 30 33 34 35 36 37 38 39 40 45 45 46 46 49 51 53 53 54 54 55 56 15 17 16 18 17 19 27 18 20 28 43 44 19 20 23 24 33 35 34 36 29 30 31 32 31 32 37 38 39 40 41 42 41 42 49 51 50 52 50 52 55 56 57 58 57 58 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800400000000000000000000000000162C000003C78C182000000005801FE00001E04180000000C08C1DF043FB19F6E1802A80337777470D2806D3512A01BD8393874D88868F2C09D91942108688802C8C9A71888C08E5000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N4-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]terephthalamide;4-methylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N4-bis[[4-(1-methyl-2-imidazo[1,2-a]pyridin-1-iumyl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>,4-<I>N</I>-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N4-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)benzylidene]amino]terephthalamide;tosylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H30N8O2.C7H8O3S/c1-43-33(25-45-21-5-3-7-35(43)45)29-13-9-27(10-14-29)23-39-41-37(47)31-17-19-32(20-18-31)38(48)42-40-24-28-11-15-30(16-12-28)34-26-46-22-6-4-8-36(46)44(34)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-26H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZDVTXZHQNWUEQ-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.27641255 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H39N8O5S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C2C=CC=CN2C=C1C3=CC=C(C=C3)C=NNC(=O)C4=CC=C(C=C4)C(=O)NN=CC5=CC=C(C=C5)C6=CN7C=CC=CC7=[N+]6C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C2C=CC=CN2C=C1C3=CC=C(C=C3)C=NNC(=O)C4=CC=C(C=C4)C(=O)NN=CC5=CC=C(C=C5)C6=CN7C=CC=CC7=[N+]6C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.27641255 59 0 0 0 2 0 2 0 2 -1