51082 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 17 8 8 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 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 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 21 21 22 23 23 23 24 24 24 25 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 34 34 63 64 19 20 25 55 26 56 33 61 34 62 15 23 37 16 24 38 27 31 49 28 32 50 14 15 19 16 20 21 22 18 19 25 20 26 22 35 36 27 39 40 28 41 42 29 30 43 44 45 46 30 47 48 33 51 52 34 53 54 57 58 59 60 1 1 2 2 1 1 1 1 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 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 3.0245 0 9.2508 9.2508 7.5023 7.5023 13.545 13.545 10.9992 10.9992 12.708 12.708 10.1168 10.1168 11.0107 11.0107 8.3847 8.3847 9.2508 9.2508 11.9168 11.9168 11.8593 11.8593 7.4908 7.4908 11.8478 11.8478 6.5847 6.5847 12.6964 12.6964 13.5566 13.5566 12.4525 12.4525 10.4587 10.4587 12.0781 12.4686 12.4686 12.0781 11.629 11.2385 11.2385 11.629 6.049 6.049 13.2484 13.2484 12.4776 12.0871 12.0871 12.4776 6.969 6.969 13.7754 14.1659 14.1659 13.7754 14.0783 14.0783 4.0245 1 6.6275 6.6275 8.8805 4.8805 8.9151 4.8459 13.4449 0.3162 8.9151 4.8459 10.935 2.826 7.3805 6.3805 7.9152 5.8459 7.3805 6.3805 7.8805 5.8805 7.4013 6.3597 9.4251 4.336 7.9152 5.8459 10.425 3.336 7.4013 6.3597 11.9349 1.8261 12.4449 1.3161 7.7134 6.0476 9.2189 4.5422 8.845 9.5398 4.2212 4.9161 11.0051 10.3103 3.4507 2.7559 7.7134 6.0476 10.6312 3.1298 12.5151 11.8202 1.9408 1.246 9.2313 4.5297 11.8648 12.5596 1.2014 1.8962 13.761 0 6.6275 6.6275 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 17 17 18 21 25 26 29 14 15 16 21 22 18 25 26 22 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 00000371E07BB8000600000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZAHQPTJLOCWVPG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.1542401 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30Cl2N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 517.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.1542401 34 0 0 0 0 0 0 0 3 -1