20431 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 16 16 11 11 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 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 3 1 4 1 7 -1 8 -1 1 1 1 1 2 2 2 2 5 6 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 23 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 41 41 42 42 42 7 9 10 29 8 11 12 30 21 22 17 25 45 18 26 46 16 17 21 18 22 23 24 20 21 27 22 28 24 43 44 29 33 30 34 31 47 32 48 35 36 32 49 50 39 51 40 52 37 53 38 54 39 41 40 42 55 56 57 58 59 60 61 62 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 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 6.3913 6.3913 5.508 5.508 4.666 4.666 5.5196 5.5196 6.8813 5.9014 6.8813 5.9014 6.4144 6.4144 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.1464 8.1464 8.1232 8.1232 8.995 8.995 9.0066 9.0066 9.8552 9.8552 7.8678 7.8678 5.874 5.874 2.9132 2.9132 1.4643 1.4643 8.1535 8.1535 8.1161 8.1161 9.547 9.547 10.1714 10.3885 9.539 9.539 10.3885 10.1714 4.0345 -4.0345 5.5244 -5.5244 2 -2 4.5244 -4.5244 4.9062 3.1627 -4.9062 -3.1627 2.0346 -2.0346 0.5 -0.5 1.0347 -1.0347 0.5 -0.5 1 -1 0.5208 -0.5208 2.5446 -2.5446 1.0347 -1.0347 3.5445 -3.5445 0.5208 -0.5208 2.0546 -2.0546 4.0545 -4.0545 3.5645 -3.5645 2.5646 -2.5646 4.0745 -4.0745 0.8329 -0.8329 2.3384 -2.3384 1.6546 -1.6546 0.8329 -0.8329 1.4347 -1.4347 4.6744 -4.6744 2.2608 -2.2608 3.5412 4.3907 4.6078 -4.6078 -4.3907 -3.5412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 19 20 23 25 25 26 26 27 28 29 30 31 33 34 35 36 37 38 16 17 18 23 24 20 27 28 24 29 33 30 34 31 32 35 36 32 39 40 37 38 39 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C306000000000000000000000000000000000003060C1830000000000C15400001E04100000000C0C81D80032C182C000028802A4524070C2004025020008881D0064C808207AC09591842188609000C8C9C71D88C08E880080C0001201009001058000240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;5-methyl-2-[[4-(4-methyl-2-sulfonato-anilino)-9,10-dioxo-1-anthryl]amino]benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxo-1-anthracenyl]amino]benzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;5-methyl-2-[[4-[(4-methyl-2-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-[[9,10-diketo-4-(4-methyl-2-sulfonato-anilino)-1-anthryl]amino]-5-methyl-besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FPAYXBWMYIMERV-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.04564651 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H20N2Na2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.04564651 42 0 0 0 0 0 0 0 3 -1