60062324 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 17 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 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 1 2 2 2 3 3 3 4 4 4 4 5 6 6 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 30 30 30 31 31 32 32 33 33 34 35 35 35 36 36 37 38 38 38 39 39 39 19 5 9 21 12 18 27 5 8 15 16 13 12 14 23 24 10 11 19 40 9 25 28 13 41 42 17 43 44 26 45 18 31 46 47 48 49 50 51 20 52 53 32 22 22 54 55 30 56 57 29 58 59 60 61 62 63 33 64 29 65 35 66 67 34 68 69 38 70 71 36 72 37 73 34 74 77 39 75 76 37 78 79 80 81 82 83 84 85 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 7 10 11 19 40 3 1 5 2 4 13 45 10 2 1 26 12 65 29 22 69 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 8.4939 9.463 4.6783 10.2677 9.36 4.6783 7.6279 10.9348 10.4348 8.4939 6.7619 5.2619 8.4939 3.732 11.0097 9.8594 5.8958 3.732 7.6279 5.8958 8.7187 6.7619 4.3709 5.0866 11.9348 6.2619 4.9889 10.9348 6.7619 8.9249 2.866 2.866 12.4348 11.9348 4.3211 2 2 8.1806 3.3426 7.6279 8.706 9.1045 7.1604 6.3633 7.957 10.5941 11.4698 11.4254 9.2935 9.6063 10.4254 5.6838 5.2853 5.2853 5.6838 8.1434 8.3911 4.9609 4.1803 3.7809 5.6526 5.3397 4.5206 12.2448 6.5719 5.3715 5.5359 10.6248 7.3819 9.5002 9.2526 2.866 2.866 13.0548 4.0898 4.8474 12.2448 1.4631 1.4631 8.5947 7.7192 7.7666 3.4704 2.7359 3.2147 -1.2187 3.27 -3.8894 1.8762 2.2813 -2.28 0.2813 2.6132 3.4793 0.7813 0.7813 -3.0847 1.7813 -2.5847 1.2058 0.9634 0.2813 -3.5847 -0.7187 -0.7187 3.9379 -1.2187 -1.3284 -1.3671 2.6132 -3.0847 -4.84 4.3453 -2.2187 4.9164 -2.0847 -4.0847 3.4793 4.3453 -5.5842 -2.5847 -3.5847 5.5842 -5.378 0.9013 0.1987 0.889 1.2563 1.2563 2.0913 0.7458 0.7901 1.6658 1.2165 0.3974 0.7102 0.8639 0.1737 -0.611 -1.3013 4.1692 3.4115 -1.1378 -0.7384 -1.5189 -1.6203 -0.8012 -1.114 2.0763 -3.6216 -5.3278 -4.5479 4.8822 -2.2187 4.6851 5.4428 -1.4647 -4.7047 3.4793 -6.1595 -5.9119 4.8822 -2.2747 -3.8947 6.0457 5.9983 5.1228 -4.7714 -5.2502 -5.9847 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 14 14 18 25 28 31 32 33 36 10 9 25 28 18 31 32 33 34 36 37 34 37 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F0000040000000000000000000000000162000000306080000000000058014000001C02000000000F0AC1180432C083000000A00324624400820000210200088800386698082022C19191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-[2-chloro-3-[(2E)-2-(3,3-dimethyl-1-propyl-indolin-2-ylidene)ethyl]cyclohexen-1-yl]vinyl]-3,3-dimethyl-1-propyl-indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[2-[2-chloro-3-[(Z)-2-(3,3-dimethyl-1-propyl-2-indol-1-iumyl)ethenyl]-1-cyclohex-2-enyl]ethylidene]-3,3-dimethyl-1-propylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-[2-[2-chloro-3-[(<I>Z</I>)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-propylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[2-[2-chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-propylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[2-[2-chloranyl-3-[(Z)-2-(3,3-dimethyl-1-propyl-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-propyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-2-[2-chloro-3-[(2E)-2-(3,3-dimethyl-1-propyl-indolin-2-ylidene)ethyl]cyclohexen-1-yl]vinyl]-3,3-dimethyl-1-propyl-indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H46ClN2/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2/h9-12,16-20,22-23,27H,7-8,13-15,21,24-25H2,1-6H3/q+1/b22-20-,33-23+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMCVURVUPLEGGP-ITERAFBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.3349522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H46ClN2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1C2=CC=CC=C2C(C1=CCC3CCCC(=C3Cl)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN\1C2=CC=CC=C2C(/C1=C\CC3CCCC(=C3Cl)/C=C\C4=[N+](C5=CC=CC=C5C4(C)C)CCC)(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 2021.05.07 541.3349522 39 1 0 1 2 2 0 0 1 -1