60091165 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 35 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 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 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 7 7 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 31 31 32 6 10 16 8 11 17 6 7 12 13 8 9 14 15 20 10 18 21 11 19 22 23 33 34 35 36 37 38 39 40 41 42 43 44 28 45 46 29 47 48 24 49 25 50 30 51 31 52 26 53 27 54 26 55 27 56 57 58 59 60 61 62 63 64 32 65 32 66 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 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 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 8 3 5 21 52 31 2 1 20 6 51 30 65 32 2 1 31 21 66 32 1 30 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 8.2619 4.6783 10.7506 4.6783 9.3568 5.2619 3.732 9.7619 10.0938 3.732 10.9598 5.4883 4.3709 8.6863 8.4439 4.9889 11.4184 2.866 10.0938 6.2619 9.2619 2.866 11.8258 2 10.9598 2 11.8258 4.3211 12.397 6.7619 8.2619 7.7619 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 8.2263 8.2707 9.1464 8.6971 7.878 8.1908 5.3715 5.5359 11.6497 10.8921 2.866 9.5569 6.5719 9.5719 2.866 12.3628 1.4631 10.9598 1.4631 12.3628 3.8596 3.907 4.7826 12.2691 13.0036 12.5248 6.4519 7.9519 1.9583 1.1536 -0.7428 2.763 -1.5476 1.9583 2.4583 -0.6398 -2.2146 1.4583 -1.7146 3.3494 3.7146 -2.2895 -1.1392 0.2031 0.0015 2.9583 -3.2146 1.9583 0.2263 0.9583 -2.2146 2.4583 -3.7146 1.4583 -3.2146 -0.5412 -0.2047 1.0923 0.2263 1.0923 2.8472 3.713 3.8516 3.9052 4.3046 3.5241 -1.8739 -2.7496 -2.7052 -0.5733 -0.8861 -1.7052 -0.2848 0.4951 0.5767 0.3291 3.5783 -3.5246 2.4952 0.7632 0.3383 -1.9046 2.7683 -4.3346 1.1483 -3.5246 -0.1272 -1.0027 -0.9553 -0.8114 -0.3326 0.4019 0.5554 -0.3107 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 11 18 19 22 23 24 25 10 18 11 19 22 23 24 25 26 27 26 27 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 764 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 00000371F07B0000001000000000000000000000000162000000306000000000000058014000001C00400000018E08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1E,3Z,5E)-3-bromo-5-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[(2Z,4E)-3-bromo-5-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-[(2<I>Z</I>,4<I>E</I>)-3-bromo-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[(2Z,4E)-3-bromo-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[(2Z,4E)-3-bromanyl-5-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1E,3Z,5E)-3-bromo-5-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34BrN2/c1-7-31-24-15-11-9-13-22(24)28(3,4)26(31)19-17-21(30)18-20-27-29(5,6)23-14-10-12-16-25(23)32(27)8-2/h9-20H,7-8H2,1-6H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VYOKNGGAWOPKNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.19054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34BrN2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2C(C1=CC=C(C=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)Br)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN\1C2=CC=CC=C2C(/C1=C\C=C(\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CC)/Br)(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 2021.05.07 489.19054 32 0 0 0 3 3 0 0 1 -1