9875677 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 16 16 16 11 11 8 8 8 8 8 8 8 8 8 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 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 4 1 5 1 6 -1 7 -1 8 -1 18 1 1 1 1 1 2 2 2 2 3 3 3 3 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 6 9 10 46 7 11 12 47 8 13 14 48 28 37 67 29 38 68 30 39 69 19 20 21 22 25 23 26 24 27 31 55 32 56 33 57 34 58 35 59 36 60 31 34 32 35 33 36 61 62 63 64 65 66 40 43 41 44 42 45 49 70 50 71 51 72 52 73 53 74 54 75 49 52 50 53 51 54 76 77 78 79 80 81 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 3 3 9.9282 2.134 10.7942 3 2.134 9.9282 2 4 3.5 2.5 10.9282 8.9282 3 6.4641 9.9282 6.4641 5.5981 6.4641 7.3301 4.732 7.3301 7.3301 5.5981 5.5981 8.1962 3.866 6.4641 9.0622 3.866 7.3301 8.1962 4.732 5.5981 9.0622 3 5.5981 9.9282 2.134 4.732 10.7942 3.866 5.5981 9.0622 3 3.866 9.9282 2.134 3.866 10.7942 3.866 4.732 9.0622 4.732 7.8671 6.7932 6.135 5.0611 8.1962 3.3291 7.8671 8.1962 4.732 5.0611 9.5991 2.4631 7.001 10.4651 1.597 4.732 11.3312 4.403 6.135 8.5252 1.597 3.3291 11.3312 4.403 4.732 8.5252 6 -6 6 -7.5 7.5 7 -6.5 7 6 6 -6.866 -5.134 6 6 2 -4 2 0 0.5 -1 0.5 0 -1.5 1.5 1.5 -1.5 0 1.5 -3 1.5 0.5 -2.5 2 2 -2.5 0.5 3 -4.5 3 3.5 -4 3.5 3.5 -5.5 3.5 5 -5.5 5 4.5 -4.5 4.5 4.5 -6 4.5 -0.62 -1.19 1.81 1.81 -1.19 -0.62 0.19 -2.81 2.62 2.62 -2.81 0.19 1.69 -4.31 1.69 3.19 -3.38 3.19 3.19 -5.81 3.19 4.81 -4.19 4.81 4.81 -6.62 4.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 20 21 21 22 23 24 25 26 27 28 28 29 29 30 30 37 37 38 38 39 39 40 41 42 43 44 45 46 46 47 47 48 48 22 25 23 26 24 27 31 32 33 34 35 36 31 34 32 35 33 36 40 43 41 44 42 45 49 50 51 52 53 54 49 52 50 53 51 54 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F3C306000000000000000000000000000000000003060C1830000000000015400001C04100000000C0881580030C182C00002800224424070C20040210200088818006488082062C09191842008609000C8C8071080C00E88040000000000001008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]benzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[[4-[bis[4-[(4-sulfonatophenyl)amino]phenyl]methyl]phenyl]amino]benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-40H,(H2-,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLNCBBVMOQOIPF-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 799.07048153 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H27N3Na2O9S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 799.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 799.07048153 54 0 0 0 0 0 0 0 3 -1