61365 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 16 16 11 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 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 1 1 1 1 1 1 1 1 1 1 3 1 4 -1 7 -1 12 1 1 1 1 1 2 2 2 2 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 43 44 44 45 46 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 55 57 57 57 58 58 58 4 5 6 42 7 8 9 43 56 57 15 19 21 17 20 22 44 51 93 16 18 23 24 25 26 27 28 29 30 31 32 59 60 33 61 62 34 63 64 35 65 66 36 37 26 67 27 68 69 70 30 71 31 72 73 74 38 40 39 41 75 76 77 78 79 80 45 81 46 82 42 83 43 84 47 85 48 86 49 50 45 46 87 88 49 89 50 90 91 92 52 53 54 94 55 95 56 96 56 97 58 98 99 100 101 102 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 14.2583 3 2.134 14.2583 15.2583 13.2583 3 2 4 5.5981 12.5263 5.5981 9.0622 9.0622 11.6603 9.9282 6.4641 8.1962 12.5263 4.732 13.3923 5.5981 9.0622 10.7942 11.6603 9.9282 10.7942 7.3301 6.4641 8.1962 7.3301 13.3923 3.866 13.3923 6.4641 9.9282 8.1962 13.3923 3.866 14.2583 3 14.2583 3 9.0622 9.9282 8.1962 15.1244 2.134 15.1244 2.134 8.1962 7.3301 8.1962 6.4641 7.3301 6.4641 5.5981 4.732 12.3142 11.9157 4.3335 5.1306 14.0029 13.6044 5.386 4.9875 10.7942 12.1972 9.3913 10.7942 7.3301 5.9272 8.7331 7.3301 12.7723 13.3923 14.0123 6.7741 7.001 6.1541 10.4651 7.6592 12.8554 4.403 14.2583 3 10.4651 7.6592 15.6613 1.597 15.6613 1.597 9.5991 7.3301 8.7331 5.9272 7.3301 5.8101 6.2087 4.422 4.1951 5.042 6.25 4.75 6.25 7.25 6.25 6.25 5.75 4.75 4.75 -5.75 2.25 2.25 -3.75 0.25 1.75 0.75 1.75 0.75 3.25 1.75 1.75 3.25 -0.75 2.25 0.75 1.75 0.25 2.25 0.75 1.75 0.25 3.75 2.25 0.75 3.75 -1.25 -1.25 4.75 3.25 3.25 1.75 5.25 3.75 -2.75 -2.25 -2.25 3.75 2.25 4.75 3.25 -4.25 -3.75 -5.25 -4.25 -5.75 -5.25 -6.75 -7.25 3.8326 3.1423 1.275 1.275 1.6423 2.3326 3.8326 3.1423 2.87 0.44 2.06 -0.37 2.87 0.44 2.06 -0.37 0.75 0.13 0.75 3.2131 4.06 4.2869 -0.94 -0.94 5.06 3.56 2.63 1.13 -2.56 -2.56 3.44 1.94 5.06 3.56 -4.06 -3.13 -5.56 -3.94 -6.37 -7.3326 -6.6423 -6.7131 -7.56 -7.7869 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 15 15 16 16 23 23 24 25 32 32 33 33 36 37 38 39 40 41 42 43 44 44 47 48 51 51 52 53 54 55 24 25 26 27 36 37 26 27 38 40 39 41 45 46 42 43 47 48 49 50 45 46 49 50 52 53 54 55 56 56 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 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38206000000000000000000000000000000000003060C1830000000000015400001E04100000000C0CE1D80632C783C00402A00324624470C208402122000888181E6C980C2662C4B19B863828E4D011C8E807B0C0C00E08400080000000001080010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-anilino]methyl]benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-<I>N</I>-ethylanilino]methyl]benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[[4-[[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]-ethyl-amino]methyl]benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;3-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]-[4-(p-phenetidino)phenyl]methyl]anilino]methyl]besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NKLPQNGYXWVELD-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 825.25183738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H44N3NaO7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 826.0 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)NC6=CC=C(C=C6)OCC.[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)NC6=CC=C(C=C6)OCC.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 825.25183738 58 0 0 0 0 0 0 0 2 -1