5282412 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 16 16 11 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 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 1 1 1 3 1 4 -1 7 -1 10 1 1 1 1 1 2 2 2 2 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 52 53 53 54 4 5 6 48 7 8 9 49 16 18 24 17 19 25 14 16 20 21 15 17 22 23 18 26 19 27 34 35 28 29 55 56 57 58 59 60 61 62 63 64 65 66 30 67 68 31 69 70 32 38 33 39 36 71 37 72 40 73 74 41 75 76 36 42 37 43 44 77 45 78 79 80 46 81 47 82 48 83 84 49 85 86 50 87 51 88 52 89 53 90 50 91 51 92 93 94 95 96 97 98 54 99 54 100 101 1 2 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 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 1 1 1 17 11 13 35 45 78 1 1 34 16 77 44 89 52 2 1 45 35 90 53 100 54 2 1 52 44 99 54 101 53 2 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 12.8513 8.1796 13.2085 12.5406 13.8018 11.9008 7.5117 8.9239 7.4353 12.4476 6.2691 12.4476 4.8752 13.3938 4.666 11.864 5.864 13.3938 5.5321 11.6375 12.7549 3.8974 4.7724 12.1369 7.2476 14.2598 3.8 14.2598 5.5321 12.8048 7.5582 15.1258 3.8 10.864 6.364 15.1258 4.666 14.2438 2.9061 12.4941 8.5368 16.0358 2.9061 10.364 7.364 15.1418 2 13.1619 8.8474 16.0439 2 9.364 7.864 8.864 12.0011 11.1353 11.274 13.3449 12.9455 12.165 4.0274 3.2912 3.7675 5.3892 4.7087 4.1557 11.59 11.7544 7.8614 7.2682 14.2598 6.069 13.3517 13.1873 6.9444 7.5377 10.554 6.054 15.6628 4.666 13.7033 2.9132 11.9472 12.1115 9.1506 8.5573 16.5692 2.9132 10.674 7.674 15.1394 1.4643 13.7089 13.5445 9.23 9.3943 16.582 1.4643 9.054 7.554 9.174 -2.3425 -4.6273 -4.0374 -3.2931 -2.6532 -2.0319 -5.3716 -5.2952 -3.9595 1.9976 -1.5695 3.6071 -0.7648 3.3024 -1.7366 2.8024 -0.6617 2.3024 -2.2366 4.1935 4.5587 -0.5552 0.2299 1.0471 -1.7758 3.8024 -2.2366 1.8024 -3.2366 0.3028 -2.7263 3.3024 -3.2366 2.8024 0.2043 2.3024 -3.7366 4.8439 -1.702 -0.6477 -2.9325 3.8092 -3.7713 1.9363 0.2043 5.3716 -2.2158 -1.392 -3.883 4.8508 -3.2574 1.9363 1.0703 1.0703 4.6957 4.557 3.6912 4.3681 5.1487 4.7492 0.051 -0.4252 -1.1614 0.2936 0.8466 0.1662 1.3391 0.5592 -1.6884 -1.1561 1.1824 -3.5466 0.0108 0.7907 -2.8136 -3.3459 3.3393 0.7412 1.9924 -4.3566 5.1476 -1.082 -0.3557 -1.1356 -2.8451 -2.3128 3.493 -4.3912 1.3994 -0.3327 5.9916 -1.9037 -1.684 -0.9041 -4.3709 -3.591 5.1587 -3.5695 2.4733 1.6072 0.5334 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 18 19 26 26 27 27 28 29 32 32 33 33 38 39 42 43 46 47 18 26 19 27 28 29 32 38 33 39 36 37 36 42 37 43 46 47 50 51 50 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38206000000000000000000000000001620000003060C1800000000058C15400001C04000000000E08C55804B2C0C3000002A00324624470C20000210200088800386498082022C09191842008608000C8C8071080C00F88000240001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benzo[e]indol-3-yl]butane-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)-2-benzo[e]indol-3-iumyl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-benzo[e]indolyl]-1-butanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2<I>Z</I>)-2-[(2<I>E</I>,4<I>E</I>,6<I>E</I>)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benzo[e]indol-3-yl]butane-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benz[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benz[e]indol-3-yl]butane-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MOFVSTNWEDAEEK-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 774.27732385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H47N2NaO6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 775.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 774.27732385 54 0 0 0 4 4 0 0 2 -1