60067977 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 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 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 2 2 3 3 3 3 4 4 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 29 30 30 31 31 32 33 34 34 34 35 35 35 36 36 36 5 9 17 6 10 18 5 7 11 12 6 8 13 14 15 16 9 21 10 22 26 27 37 38 39 40 41 42 43 44 45 46 47 48 28 49 29 50 34 51 52 35 53 54 23 25 28 24 25 29 30 55 31 56 24 57 58 59 60 36 32 61 33 62 63 64 32 65 33 66 67 68 69 70 71 72 73 74 75 76 77 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 2 4 16 50 29 2 1 15 5 49 28 63 19 2 1 20 24 25 29 16 64 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 4.6783 12.7775 4.6783 11.8314 5.2619 11.8323 3.732 12.7761 3.732 13.3639 5.4883 4.3709 11.5208 10.8314 6.2619 11.0233 4.9889 13.0848 7.7619 9.3007 2.866 13.1828 8.3497 9.3007 8.3497 2.866 14.3584 6.7619 10.1097 2 14.1773 2 14.7651 4.3211 14.0626 8.0406 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 10.9315 11.3282 12.1101 10.8325 10.2114 10.8304 6.5719 11.0881 5.3715 5.5359 13.0621 12.4707 2.866 12.8184 8.6018 7.8127 9.9173 9.4296 2.866 14.7228 6.4519 10.0449 1.4631 14.4295 1.4631 15.3817 3.8596 3.907 4.7826 14.1926 14.6688 13.9327 7.451 7.8491 8.6303 0.5454 -0.4767 2.1549 -1.7788 1.3502 -0.7847 1.8502 -2.0884 0.8502 -1.2794 2.7413 3.1065 -2.7293 -1.777 1.3502 -0.1969 -0.4051 0.4749 0.4841 -0.0159 2.3502 -3.002 1.2932 0.9841 -0.3249 0.3502 -1.3839 0.4841 -0.6036 1.8502 -3.1065 0.8502 -2.2975 -1.1494 0.6845 -1.2759 2.2391 3.1048 3.2435 3.2971 3.6965 2.9159 -2.5367 -3.3186 -2.9219 -1.157 -1.776 -2.397 1.8871 0.4197 -0.893 -0.1131 1.0945 0.5601 2.9702 -3.5036 1.8596 1.6032 0.9193 1.5906 -0.2698 -0.8823 -0.0528 -1.2202 2.1602 -3.6729 0.5402 -2.3623 -0.7353 -1.6109 -1.5634 0.0783 0.8145 1.2907 -1.0843 -1.8656 -1.4675 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 21 22 26 27 30 31 9 21 10 22 26 27 30 31 32 33 32 33 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 938 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F0000000000000000000000000000000162040000306000000000000058014000001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)ethylidene]-2-methyl-cyclopenten-1-yl]vinyl]-3,3-dimethyl-indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)ethenyl]-2-methyl-1-cyclopent-2-enylidene]ethylidene]-3,3-dimethylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-1-ethyl-2-[(2<I>E</I>)-2-[3-[(<I>E</I>)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)ethenyl]-2-methyl-cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)ethylidene]-2-methyl-cyclopenten-1-yl]vinyl]-3,3-dimethyl-indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H41N2/c1-8-35-29-16-12-10-14-27(29)33(4,5)31(35)22-20-25-18-19-26(24(25)3)21-23-32-34(6,7)28-15-11-13-17-30(28)36(32)9-2/h10-17,20-23H,8-9,18-19H2,1-7H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IENYOJUPCCMEBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.326974316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H41N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2C(C1=CC=C3CCC(=C3C)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CC)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCC(=C3C)/C=C/C4=[N+](C5=CC=CC=C5C4(C)C)CC)(C)C 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 2021.05.07 477.326974316 36 0 0 0 3 3 0 0 1 -1