5458171 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 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 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 16 17 17 20 20 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 33 33 62 18 19 24 54 25 55 32 60 33 61 14 22 36 15 23 37 26 30 48 27 31 49 13 14 18 15 19 20 21 17 18 24 19 25 21 34 35 26 38 39 27 40 41 28 29 42 43 44 45 29 46 47 32 50 51 33 52 53 56 57 58 59 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 10.1414 3.2018 3.2018 1.4534 1.4534 7.496 7.496 4.9502 4.9502 6.659 6.659 4.0678 4.0678 4.9617 4.9617 2.3358 2.3358 3.2018 3.2018 5.8678 5.8678 5.8104 5.8104 1.4418 1.4418 5.7988 5.7988 0.5357 0.5357 6.6474 6.6474 7.5076 7.5076 6.4035 6.4035 4.4097 4.4097 6.0291 6.4197 6.4197 6.0291 5.58 5.1895 5.1895 5.58 0 0 7.1995 7.1995 6.4286 6.0381 6.0381 6.4286 0.9201 0.9201 7.7264 8.1169 8.1169 7.7264 8.0294 8.0294 11.1414 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 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 16 16 17 20 24 25 28 13 14 15 20 21 17 24 25 21 28 29 29 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 9 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 00000371E07BB8000400000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6.ClH/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;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKCBCZDNNZPMCG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.1775624 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H29ClN4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.9 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 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 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 2021.10.14 480.1775624 33 0 0 0 0 0 0 0 2 -1