44153186 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 16 16 11 11 8 8 8 8 8 8 8 8 7 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 3 1 4 1 7 -1 8 -1 1 1 1 1 2 2 2 2 5 5 6 6 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27 28 28 29 29 30 31 32 33 7 9 10 30 8 11 12 31 24 45 25 46 18 19 36 16 20 24 17 21 25 22 28 23 29 20 26 21 27 34 35 26 37 27 38 32 33 41 42 30 39 31 40 32 33 43 44 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 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 3.732 14.2719 2 16.0039 5.4641 12.5167 2.866 15.1417 3.232 4.232 14.7652 13.7785 8.9942 6.3301 11.6623 6.3301 11.67 8.1301 9.8622 7.2241 10.7643 7.2241 10.7802 5.4641 12.5244 8.1301 9.8702 5.4641 12.5399 4.5981 13.402 4.5981 13.3943 7.2169 10.7666 8.9918 7.2169 10.7922 5.4641 12.5446 8.6659 9.3369 4.0611 13.9288 4.9272 13.0513 1.2376 1.197 1.2376 1.1837 -1.7624 -1.7895 1.7376 1.6903 0.3716 2.1037 0.3272 2.0669 -0.7865 -0.2624 -0.2829 0.7376 0.7171 -0.2832 -0.2898 -0.797 -0.8107 1.2723 1.2586 -0.7624 -0.7896 0.7585 0.7518 1.2376 1.2104 0.7376 0.7037 -0.2624 -0.2963 -1.417 -1.4307 -1.4065 1.8923 1.8785 1.8576 1.8304 1.0705 1.0679 -0.5724 -0.6104 -2.0724 -2.1037 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 15 15 15 16 16 17 17 18 18 19 19 22 23 24 25 28 29 30 31 16 20 24 17 21 25 22 28 23 29 20 26 21 27 26 27 32 33 30 31 32 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 755 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3C306000000000000000000000000000000000003060C1800000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)amino]naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthalenyl)amino]-2-naphthalenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)amino]naphthalene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)amino]naphthalene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxidanyl-6-[(8-oxidanyl-6-sulfonato-naphthalen-2-yl)amino]naphthalene-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)amino]naphthalene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15NO8S2.2Na/c22-19-9-15(30(24,25)26)5-11-1-3-13(7-17(11)19)21-14-4-2-12-6-16(31(27,28)29)10-20(23)18(12)8-14;;/h1-10,21-23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JZPHVWXAYIALON-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.98779728 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H13NNa2O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])O.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 184 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.98779728 33 0 0 0 0 0 0 0 3 -1