24848320 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 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 9 1 10 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 23 23 24 25 25 25 26 26 26 27 28 29 29 30 31 31 32 32 17 18 27 59 28 60 31 61 32 62 13 15 41 14 16 42 19 25 45 46 20 26 47 48 12 13 17 14 18 23 24 19 33 34 20 35 36 21 22 37 38 39 40 22 27 28 24 43 44 31 49 50 32 51 52 29 30 30 53 54 55 56 57 58 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 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 4.666 4.666 2.9176 2.9176 9.8321 9.8321 6.4144 6.4144 8.1232 8.1232 5.5321 5.5321 6.426 6.426 7.2746 7.2746 4.666 4.666 7.2631 7.2631 3.8 3.8 7.3321 7.3321 8.9834 8.9834 2.9061 2.9061 2 2 8.9719 8.9719 7.8839 7.4934 7.4934 7.8839 6.6538 7.0443 7.0443 6.6538 5.874 5.874 7.8678 7.8678 7.8071 8.4394 7.8071 8.4394 9.5927 9.2022 9.2022 9.5927 1.4643 1.4643 8.3626 8.7531 8.7531 8.3626 2.3843 2.3843 9.8249 9.8249 -2 2 -2.0346 2.0346 -6.0744 6.0744 -2.0346 2.0346 -4.0545 4.0545 -0.5 0.5 -1.0347 1.0347 -2.5446 2.5446 -1 1 -3.5445 3.5445 -0.5 0.5 -0.5208 0.5208 -4.5645 4.5645 -1.0347 1.0347 -0.5208 0.5208 -5.5644 5.5644 -2.6593 -1.9645 1.9645 2.6593 -3.4298 -4.1246 4.1246 3.4298 -2.3384 2.3384 -0.8329 0.8329 -4.5878 -3.5212 4.5878 3.5212 -4.6792 -3.9844 3.9844 4.6792 -0.8329 0.8329 -5.4497 -6.1445 6.1445 5.4497 -2.3508 2.3508 -6.6943 6.6943 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 21 21 22 23 27 28 29 12 13 14 23 24 22 27 28 24 29 30 30 2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371E07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthracenyl]amino]ethyl-(2-hydroxyethyl)ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxyethyl-[2-[[4-[2-(2-hydroxyethylazaniumyl)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-diketo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6/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/p+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KKZJGLLVHKMTCM-UHFFFAOYSA-P 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 2021.05.07 446.21653469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30N4O6+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.21653469 32 0 0 0 0 0 0 0 1 -1