23675739 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 16 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 28 28 29 29 29 30 30 31 32 32 32 5 6 7 14 5 15 19 12 20 34 13 39 40 11 12 15 13 19 17 14 17 16 18 23 33 19 24 21 22 26 28 27 29 30 35 31 36 26 27 32 37 38 41 42 43 44 45 46 31 47 48 49 50 51 1 2 2 1 7 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 8.1962 9.9282 4.666 4.666 9.0602 8.6995 7.6928 6.4144 6.4144 5.5321 5.5321 6.426 6.426 7.3321 4.666 3.8 7.3321 3.8 4.666 7.2746 8.1464 7.2631 2.9061 2.9061 8.995 9.0066 8.1232 8.1579 6.3913 2 2 9.8552 7.8678 5.874 2.9132 2.9132 9.547 8.1161 5.874 6.9478 8.7779 8.1651 7.538 6.0875 5.8508 6.6951 1.4643 1.4643 9.539 10.3885 10.1714 1.886 1.8927 -1.1381 2.8619 2.3894 1.0219 2.7501 -1.1727 2.8965 0.3619 1.3619 -0.1728 1.8965 1.3827 -0.1381 0.3619 0.3411 1.3619 1.8619 -1.6827 -1.1928 -2.6826 -0.1728 1.8965 -2.7027 -1.7027 -3.1926 -0.1928 -3.1726 0.3411 1.3827 -3.2126 0.029 -1.4765 -0.7928 2.5165 -1.399 -3.8126 3.2002 3.2126 -0.2 0.4271 -0.1857 -2.6321 -3.4764 -3.7131 0.029 1.6948 -3.746 -3.5288 -2.6793 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 16 16 18 20 20 21 22 23 24 25 25 30 11 12 13 17 14 17 18 23 24 21 22 26 27 30 31 26 27 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 819 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38204000000000000000000000000000000000003060C1800000000000C15000001E04100000000C0C81D80032C182C000028802A4524070C2004025020008881D0064C808207AC0959184218C609000C8C9C71D88C08E980082C020120100B001058040240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)-2-anthracenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-azanyl-9,10-bis(oxidanylidene)-4-[(2,4,6-trimethylphenyl)amino]anthracene-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-9,10-diketo-4-mesidino-anthracene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRETZLLHOMHNNB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.09123717 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H19N2NaO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.09123717 32 0 0 0 0 0 0 0 2 -1