70481102 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 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 20 21 22 23 24 24 25 25 25 26 26 27 27 27 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 63 64 20 51 17 22 52 19 33 61 34 62 18 25 37 21 27 41 29 31 49 30 32 50 16 17 18 15 19 20 17 22 19 24 26 21 23 23 35 28 36 29 38 39 28 40 30 42 43 44 45 46 47 48 33 53 54 34 55 56 57 58 59 60 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 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 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 6.5898 6.5898 6.6635 4.9151 6.6635 4.9151 0.6209 13.6414 3.1667 8.4453 1.4579 11.0452 4.0491 5.7812 5.7812 4.0491 4.9151 3.1552 4.9151 6.6751 7.5812 6.6751 7.5812 3.1552 2.3065 2.2491 9.3132 2.2491 2.3181 10.1773 1.4695 11.9093 0.6093 12.7773 8.1169 3.1623 3.7072 2.0878 1.6972 1.7134 8.4429 8.9165 9.7136 1.7134 2.5369 2.9274 10.574 9.7769 0.9174 11.0476 7.1968 7.1968 1.6883 2.0788 12.306 11.509 0.3905 0 12.3806 13.1776 0.0875 14.1795 7.5898 7.5898 0 2.5306 13.9763 9.9418 9.9072 13.9417 5.3774 12.9859 9.9072 12.9659 7.8873 12.4759 11.4417 12.4417 11.4417 12.4417 10.9417 10.9071 12.9417 12.9764 12.4626 10.9071 11.4209 12.9764 9.3972 11.4209 12.4692 12.4626 8.3972 12.9726 6.8873 12.9792 6.3773 12.4826 11.1089 13.5964 9.6034 9.9773 9.2825 11.1089 13.5859 11.9928 11.9958 12.7746 7.8171 8.512 13.4491 13.446 8.191 11.8559 14.2925 9.591 6.3072 7.002 13.4557 13.4527 6.9575 6.2626 12.0061 12.0092 5.0612 12.678 0 2.5306 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 18 20 21 22 24 26 16 18 15 20 22 24 26 21 23 23 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000600000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810F6CC80A763ED295939471C866F019D8D9C7DFD9F39E89000142001A10009200068400342000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-bis[2-(2-hydroxyethylamino)ethylamino]-1,4-bis(oxidanyl)anthracene-9,10-dione;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-2,5-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6.2ClH/c27-10-8-23-4-6-25-14-3-1-2-13-17(14)22(32)18-16(29)12-15(21(31)19(18)20(13)30)26-7-5-24-9-11-28;;/h1-3,12,23-29,31H,4-11H2;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BMEKBGSFFQLDCG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.1542401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30Cl2N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCNCCO)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.1542401 34 0 0 0 0 0 0 0 3 -1