17559 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 16 16 16 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 7 -1 10 -1 14 1 15 1 16 1 1 1 1 1 2 2 2 2 3 3 3 3 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 36 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 45 45 46 47 48 48 49 50 50 51 51 52 53 4 5 6 37 7 8 9 46 10 11 12 47 20 22 25 21 23 26 88 89 90 91 92 93 94 95 18 19 24 27 28 29 30 31 32 33 34 35 54 55 36 56 57 37 38 39 58 59 40 60 61 31 62 32 63 33 66 34 67 64 65 68 69 41 43 42 44 45 48 70 71 72 73 74 75 76 46 77 47 78 50 79 51 80 49 81 52 53 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 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 4.2441 2.2794 13.9734 4.0704 3.2593 4.4177 2.6214 1.3397 3.2191 14.6162 14.7394 13.2073 3.8658 10.3762 7.3697 7.3697 6.4369 5.7941 7.4217 4.5086 9.3913 2.881 10.7182 6.0949 4.2078 11.0189 6.1362 4.8093 8.0645 7.7638 5.4934 4.1665 9.0493 8.7486 2.2382 11.703 5.2289 6.9609 5.1926 10.6769 2.5802 12.3458 1.2534 12.045 5.2289 1.9374 13.3306 6.9609 6.0949 0.6106 13.0298 0.9526 13.6726 2.344 3.093 10.7182 10.1076 4.2078 3.5972 11.5559 11.4175 6.7467 4.5973 5.7054 3.556 7.8525 7.3652 9.4479 8.9606 7.4979 5.3003 5.8032 5.0849 10.0943 10.4649 11.2595 3.1908 12.1337 1.0413 11.6465 4.6919 7.4979 6.0949 0 13.2419 0.5541 14.2832 7.9066 6.8328 7.0597 7.6797 7.9066 6.8328 7.0597 7.6797 2.2936 9.8617 4.0092 1.3089 2.4673 3.2785 10.8014 10.2037 9.5197 3.2431 4.652 3.3664 6.6239 4.2543 16.4122 13.3383 3.5597 4.3257 3.7333 5.8578 4.0806 6.4502 5.194 2.62 7.5636 3.4882 5.2654 4.1521 2.9673 4.673 6.0315 4.9181 3.1409 4.8467 7.2163 5.3676 2.12 2.12 7.7372 2.5486 8.156 4.6016 7.0426 6.3073 1.12 8.922 4.7752 1.12 0.62 7.8087 6.481 8.7484 5.7149 6.1402 5.8676 5.814 5.3016 8.1836 7.6712 3.1782 3.9632 5.3731 3.5695 6.6141 4.8105 2.3847 5.148 2.666 5.4293 2.43 7.1266 7.8449 8.3478 2.7606 1.9659 2.3365 8.2636 4.019 6.46 6.7823 0.81 0.81 0 7.701 7.0636 9.2233 5.8226 16.7222 16.1022 16.9491 15.8753 13.6483 13.0283 13.8753 12.8014 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 20 20 24 24 27 28 35 35 36 36 37 38 41 42 43 44 45 46 47 48 50 51 27 28 31 32 37 38 31 32 41 43 42 44 45 48 46 47 50 51 49 52 53 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 1510 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 2 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 00000371F07FBC006000000000000000000000000000000000003060C1820000000000015400001C04100000000C08C1580432C183000002A00324624470C20040210200088818186498082022C09191842008608000C8C8071080C00E08000080000400001000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]benzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diammonium;2-[[4-[ethyl-(3-sulfonatobenzyl)amino]phenyl]-[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMEKVHWROSNWPD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.21139245 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H42N4O9S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 783.0 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=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+] 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=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.21139245 53 0 0 0 0 0 0 0 3 -1