67950771 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 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 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 31 32 32 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 41 42 42 43 44 44 45 5 11 17 6 14 25 5 7 8 13 6 9 12 16 10 10 15 46 47 11 19 18 48 49 50 22 14 23 51 52 53 26 20 54 55 56 57 58 21 59 60 24 61 62 29 63 28 64 65 27 66 67 30 68 32 69 31 70 71 72 73 74 33 75 36 37 76 34 77 78 30 79 80 35 81 82 33 83 84 38 39 85 40 41 86 87 88 89 90 91 92 42 93 43 94 44 95 45 96 43 97 98 45 99 100 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 5 7 8 13 3 1 4 6 9 12 16 3 1 5 1 3 10 6 50 3 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 4.6783 6.3568 4.6783 7.7506 5.2619 6.7619 5.4883 3.732 8.7284 6.2619 3.732 7.9598 4.3709 7.0938 5.3855 7.8534 4.472 9.0358 2.866 6.1955 3.5216 2.866 8.8258 10.0135 5.6124 7.0938 3.3154 6.0927 2 2 10.3209 8.8258 7.9598 6.9028 11.2987 2.3648 4.0596 7.8533 6.9045 12.043 11.7039 8.4425 7.8561 12.9082 12.6986 5.7591 6.0846 8.7511 9.3425 6.5719 4.9609 4.1803 3.7809 5.1147 4.7892 8.4701 7.9172 7.2367 4.5594 5.0917 9.013 8.4216 2.866 6.4664 6.7918 3.4342 2.9019 2.866 9.3628 10.0363 10.6277 5.1984 5.1509 6.0264 6.5568 3.9047 5.8219 5.4964 1.4631 1.4631 10.2982 9.7068 9.3628 7.9598 6.9987 10.9077 2.1722 1.7755 2.5575 3.6455 4.5211 4.4737 8.0439 6.4035 11.9793 11.3929 9.0625 8.0487 13.475 13.1126 -1.7646 -2.7337 -0.1551 -1.929 -0.9599 -1.8259 0.4312 -0.4599 -1.7194 -0.9599 -1.4599 -2.9008 0.7964 -3.4008 1.4259 -0.9343 -2.7431 -0.7678 0.0401 2.0123 -3.0538 -1.9599 -3.4008 -0.5582 -3.4015 -4.4008 -4.0323 3.007 -0.4599 -1.4599 0.3934 -4.4008 -4.9008 3.5934 0.603 -4.343 -4.7001 3.2828 4.5934 -0.0648 1.5173 4.0907 4.9008 0.4367 1.4145 -0.1265 0.6011 -2.3389 -1.8046 -0.4229 0.987 1.3864 0.6059 1.9837 1.2561 -0.998 -0.3175 -0.8705 -3.3569 -2.7637 -0.1482 -0.6825 0.6601 1.4546 2.1822 -2.44 -3.0333 -2.5799 -3.0908 -1.1778 -0.6434 -2.94 -3.8155 -3.863 -4.7108 -3.8397 3.5647 2.8372 -0.1499 -1.7699 1.013 0.4787 -4.7108 -5.5208 2.9809 1.0842 -3.7537 -4.5356 -4.9323 -5.1616 -5.1142 -4.2387 2.6928 4.9587 -0.6815 2.0537 4.0897 5.4901 0.1855 1.8759 3 3 1 8 8 8 8 8 8 8 8 8 8 8 8 3 4 5 8 8 11 12 12 14 19 22 23 26 29 32 13 16 10 11 19 22 14 23 26 29 30 32 33 30 33 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F0000000000000000000000000000000162040800306000000000000058014000001C00000000000F08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2-[[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-1,3-dimethyl-indol-1-ium-2-yl]methylene]-1-isopentyl-3-methyl-indoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1-cyclopenta-2,4-dienyl)butyl]-2-[[3-[4-(1-cyclopenta-2,4-dienyl)butyl]-1,3-dimethyl-2-indol-1-iumyl]methylidene]-3-methyl-1-(3-methylbutyl)indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2-[[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-1,3-dimethylindol-1-ium-2-yl]methylidene]-3-methyl-1-(3-methylbutyl)indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2-[[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-1,3-dimethylindol-1-ium-2-yl]methylidene]-3-methyl-1-(3-methylbutyl)indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2-[[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-1,3-dimethyl-indol-1-ium-2-yl]methylidene]-3-methyl-1-(3-methylbutyl)indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2-[[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-1,3-dimethyl-indol-1-ium-2-yl]methylene]-1-isoamyl-3-methyl-indoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H55N2/c1-33(2)28-31-45-39-27-13-11-25-37(39)43(4,30-17-15-23-35-20-8-9-21-35)41(45)32-40-42(3,29-16-14-22-34-18-6-7-19-34)36-24-10-12-26-38(36)44(40)5/h6-13,18-21,24-27,32-35H,14-17,22-23,28-31H2,1-5H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YRKLMAXAAHAGDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.436524763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H55N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCN1C2=CC=CC=C2C(C1=CC3=[N+](C4=CC=CC=C4C3(C)CCCCC5C=CC=C5)C)(C)CCCCC6C=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCN1C2=CC=CC=C2C(C1=CC3=[N+](C4=CC=CC=C4C3(C)CCCCC5C=CC=C5)C)(C)CCCCC6C=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.436524763 45 2 0 2 1 0 1 0 1 -1