70480969 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 8 8 8 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 17 17 18 19 19 19 20 20 20 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 15 16 21 61 22 62 11 19 43 12 20 44 23 27 55 24 28 56 10 11 15 12 16 17 18 14 15 21 16 22 18 41 42 23 45 46 24 47 48 25 26 49 50 51 52 26 53 54 29 57 58 30 59 60 31 33 32 34 35 63 36 64 37 65 38 66 39 67 40 68 39 69 40 70 71 72 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 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 4.666 4.666 2.9176 2.9176 6.4144 6.4144 8.1232 8.1232 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.1117 8.1117 8.9719 8.9719 9.8436 8.9603 8.9603 9.8436 10.7038 9.8205 9.8205 10.7038 10.6922 10.6922 7.8678 7.8678 5.874 5.874 7.8839 7.4934 7.4934 7.8839 6.6538 7.0443 7.0443 6.6538 1.4643 1.4643 8.6637 8.6637 7.5024 7.8929 7.8929 7.5024 2.3843 2.3843 9.8508 8.4198 8.4198 9.8508 11.2443 9.8133 9.8133 11.2443 11.2256 11.2256 -2 2 -2.0346 2.0346 -2.0346 2.0346 -4.0545 4.0545 -0.5 0.5 -1.0347 1.0347 -0.5 0.5 -1 1 -0.5208 0.5208 -2.5446 2.5446 -1.0347 1.0347 -3.5445 3.5445 -0.5208 0.5208 -5.0544 5.0544 -5.5644 5.5644 -5.0744 6.5643 -6.5643 5.0744 -5.5844 7.0743 -7.0743 5.5844 -6.5844 6.5844 -0.8329 0.8329 -2.3384 2.3384 -2.6593 -1.9645 1.9645 2.6593 -3.4298 -4.1246 4.1246 3.4298 -0.8329 0.8329 -3.7507 3.7507 -4.9397 -5.6345 5.6345 4.9397 -2.3508 2.3508 -4.4545 6.8681 -6.8681 4.4545 -5.2807 7.6943 -7.6943 5.2807 -6.9006 6.9006 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 13 14 17 21 22 25 29 29 30 30 31 32 33 34 35 36 37 38 10 11 12 17 18 14 21 22 18 25 26 26 31 33 32 34 35 36 37 38 39 40 39 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 749 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000003060C1830000000000C15400001E00100800000C0CC1980430C682C002008802A45240008200002522000888810E6CC808663EC295939471C864F011C8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(benzylamino)ethylamino]-5,8-dihydroxy-anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(phenylmethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(benzylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(benzylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis(oxidanyl)-5,8-bis[2-[(phenylmethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(benzylamino)ethylamino]-5,8-dihydroxy-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H32N4O4/c37-25-13-14-26(38)30-29(25)31(39)27-23(35-17-15-33-19-21-7-3-1-4-8-21)11-12-24(28(27)32(30)40)36-18-16-34-20-22-9-5-2-6-10-22/h1-14,33-38H,15-20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKEUUXMKQZIYKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.24235551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H32N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCCNC2=C3C(=C(C=C2)NCCNCC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C3=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNCCNC2=C3C(=C(C=C2)NCCNCC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C3=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.24235551 40 0 0 0 0 0 0 0 1 -1