70481103 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 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 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 18 19 20 21 22 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 18 49 15 20 52 17 31 59 32 60 16 23 35 19 25 39 27 29 47 28 30 48 14 15 16 13 17 18 15 20 17 22 24 19 21 21 33 26 34 27 36 37 26 38 28 40 41 42 43 44 45 46 31 50 51 32 53 54 55 56 57 58 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 8.576 6.8276 8.576 6.8276 2.5333 15.5538 5.0792 10.3577 3.3704 12.9577 5.9616 7.6936 7.6936 5.9616 6.8276 5.0676 6.8276 8.5876 9.4936 8.5876 9.4936 5.0676 4.219 4.1616 11.2257 4.1616 4.2306 12.0898 3.3819 13.8218 2.5218 14.6897 10.0294 5.0748 5.6197 4.0002 3.6097 3.6258 10.3553 10.829 11.626 3.6258 4.4493 4.8399 12.4864 11.6894 2.8299 12.9601 9.1093 3.6007 3.9912 9.1093 14.2185 13.4214 2.303 1.9125 14.293 15.0901 2 16.092 4.2995 0.2649 0.2303 4.2649 -4.2995 3.309 0.2303 3.289 -1.7896 2.799 1.7649 2.7649 1.7649 2.7649 1.2649 1.2302 3.2649 3.2995 2.7857 1.2302 1.7441 3.2995 -0.2797 1.7441 2.7924 2.7857 -1.2796 3.2957 -2.7896 3.3024 -3.2995 2.8057 1.432 3.9195 -0.0735 0.3004 -0.3944 1.432 3.909 2.3159 2.319 3.0978 -1.8598 -1.1649 3.7722 3.7691 -1.4858 2.179 4.6156 -3.3697 -2.6748 -0.0859 3.7788 3.7758 -2.7194 -3.4142 2.3292 2.3323 -4.6156 3.0011 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 16 18 19 20 22 24 14 16 13 18 20 22 24 19 21 21 26 26 0 Compound Canonicalized 5 2012.11.26 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 8 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 00000371E07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810F6CC80A763ED295939471C866F019D8D9C7DFD9F39E89000142001A10009200068400342000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6/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 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YGYFXXFTGBVKFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.20088463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 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 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 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 2021.05.07 444.20088463 32 0 0 0 0 0 0 0 1 -1