21223 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 82 83 84 85 86 87 16 16 16 11 11 8 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 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 1 1 1 1 4 1 5 1 6 -1 9 -1 12 -1 16 1 1 1 1 1 2 2 2 2 3 3 3 3 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 47 48 49 50 50 51 51 52 53 6 7 8 45 9 10 11 46 12 13 14 47 18 20 24 19 23 25 21 22 26 27 28 32 33 29 54 55 30 31 34 35 36 56 57 37 58 59 38 60 61 41 42 30 62 31 63 39 43 64 65 34 66 35 67 68 69 40 44 70 71 72 73 74 75 45 76 46 77 48 78 49 79 50 80 51 81 52 53 48 49 82 83 52 84 53 85 86 87 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 15.8564 3.732 10.6603 2 16.7224 15.8564 16.8564 14.8564 2.866 3.232 4.232 10.6603 9.6602 11.6603 14.1244 7.1962 10.6603 13.2583 8.0622 14.1244 11.5263 9.7942 7.1962 14.9904 6.3301 10.6603 13.2583 12.3923 14.9904 12.3923 11.5263 8.0622 8.9282 8.9282 9.7942 6.3301 14.9904 6.3301 14.9904 5.4641 11.5263 9.7942 15.8564 6.3301 15.8564 4.5981 10.6603 11.5263 9.7942 16.7224 5.4641 16.7224 4.5981 13.9123 13.5138 7.8067 7.4082 15.601 15.2024 6.1181 5.7196 13.7953 12.3923 12.3923 10.9893 7.5252 8.9282 8.9282 10.3312 14.3704 14.9904 15.6104 5.7101 6.3301 6.9501 14.4534 5.4641 12.0632 9.2573 15.8564 6.8671 12.0632 9.2573 17.2594 5.4641 17.2594 4.0611 4.75 1.75 -5.25 1.75 6.25 5.75 4.75 4.75 1.25 2.616 0.884 -6.25 -5.25 -5.25 0.75 0.75 -1.25 0.25 0.25 1.75 -0.75 -0.75 1.75 0.25 0.25 -2.25 -0.75 0.75 2.25 -1.25 0.25 -0.75 0.75 -1.25 0.25 2.25 -0.75 -0.75 3.25 1.75 -2.75 -2.75 1.75 3.25 3.75 2.25 -4.25 -3.75 -3.75 2.25 3.75 3.25 3.25 2.3326 1.6423 1.6423 2.3326 0.1423 0.8326 0.8326 0.1423 -1.06 1.37 -1.87 0.56 -1.06 1.37 -1.87 0.56 -0.75 -1.37 -0.75 -0.75 -1.37 -0.75 3.56 1.13 -2.44 -2.44 1.13 3.56 -4.06 -4.06 1.94 4.37 3.56 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 21 21 26 26 27 28 29 29 36 36 39 40 41 42 43 44 45 46 47 47 50 51 27 28 30 31 41 42 30 31 39 43 40 44 45 46 48 49 50 51 52 53 48 49 52 53 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1500 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 0 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 00000371F07F3C306000000000000000000000000000000000003060C1820000000000015400001C04000000000C08C1580432C183000002A00324624470C20040210200088818186498082022C09191842008608000C8C8071080C00E18000080000000003000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[<I>N</I>-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]phenyl]amino]methyl]benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;3-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGOBMKYRQHEFGQ-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.12218275 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H34N2Na2O9S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.12218275 53 0 0 0 0 0 0 0 3 -1