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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 2 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 8 4 6 20 28 58 3 1 19 7 57 27 25 63 3 1 26 30 38 28 20 64 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 4.6318 8.5891 4.6783 10.8568 4.6783 12.2506 5.2619 11.2619 3.732 12.4598 3.732 11.5938 5.4883 4.3709 13.2284 12.3534 4.9889 9.8783 6.2619 10.7619 2.866 13.3258 2.866 11.5938 7.7619 9.2619 6.7619 9.7619 8.2619 9.7619 9.2619 4.3211 9.5676 2 13.3258 2 12.4598 8.2619 3.9639 8.2784 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 13.0984 13.8346 13.3583 11.7367 12.4172 12.9701 5.3715 5.5359 9.2644 9.8577 6.5719 11.0719 2.866 13.8628 2.866 11.0568 6.4519 9.4519 7.6793 8.3695 10.2368 10.2368 9.1542 9.8445 3.9385 3.7742 10.1814 9.5882 1.4631 13.8628 1.4631 12.4598 7.9519 3.5024 3.5498 4.4254 8.8677 8.0858 7.6891 -3.8295 3.6233 -1.1842 2.2604 0.4253 1.4556 -0.3795 1.3526 0.1205 2.4274 -0.8795 2.9274 1.0116 1.3768 1.246 0.4609 -2.1347 2.4666 -0.3795 0.4866 0.6205 2.9274 -1.3795 3.9274 -1.2455 -0.3795 -1.2455 0.4866 -2.1115 -1.2455 -2.1115 -2.879 3.4171 0.1205 3.9274 -0.8795 4.4274 -0.3795 -4.5738 4.5738 0.5094 1.3752 1.5139 1.5674 1.9668 1.1863 0.6398 1.1161 1.8523 0.3972 -0.1558 0.5247 -2.6226 -1.8427 2.3792 1.8469 0.1575 -0.0504 1.2405 2.6174 -1.9995 4.2374 -1.7824 1.0235 -2.3236 -2.7221 -1.644 -0.847 -2.7221 -2.3236 -2.3911 -3.171 3.5045 4.0368 0.4305 4.2374 -1.1895 5.0475 0.1575 -4.1598 -5.0353 -4.9879 4.7665 5.1632 4.3812 1 1 8 8 8 8 8 8 1 1 8 8 8 8 1 1 8 8 7 8 9 9 10 10 11 12 19 20 21 22 23 24 25 26 34 35 19 20 11 21 12 22 23 24 27 28 34 35 36 37 27 28 36 37 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3000000000000000000000000000000162000000306080000000000058014000001E00000000000E08E1980632C083000400A003246244008200002102000888003864980A2022C09191852008608000D8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-indolin-2-ylidene]ethylidene]cyclohexen-1-yl]vinyl]-3,3-dimethyl-indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-2-indol-1-iumyl]ethenyl]-1-cyclohex-2-enylidene]ethylidene]-3,3-dimethylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyethyl)-2-[2-[3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-indolin-2-ylidene]ethylidene]cyclohexen-1-yl]vinyl]-3,3-dimethyl-indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H45N2O2/c1-35(2)29-14-7-9-16-31(29)37(22-24-39-5)33(35)20-18-27-12-11-13-28(26-27)19-21-34-36(3,4)30-15-8-10-17-32(30)38(34)23-25-40-6/h7-10,14-21,26H,11-13,22-25H2,1-6H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DYDNBWYTPQPSGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.34810368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H45N2O2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC(=CC=C4C(C5=CC=CC=C5N4CCOC)(C)C)CCC3)CCOC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC(=CC=C4C(C5=CC=CC=C5N4CCOC)(C)C)CCC3)CCOC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.34810368 40 0 0 0 3 0 3 0 1 -1