66572097 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 35 35 35 7 7 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 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 3 -1 4 1 6 1 7 1 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 42 10 14 16 11 15 17 24 33 34 35 25 36 37 38 10 12 20 21 11 13 22 23 26 27 14 28 15 29 31 32 18 43 44 19 45 46 24 47 48 25 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 30 67 30 68 39 69 40 70 71 41 72 42 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 41 92 42 93 94 95 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 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 1 1 1 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 2 1 2 1 1 1 11 5 9 27 68 30 2 1 26 10 67 30 71 27 2 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 6.083 6.083 6.083 3.2152 7.7875 2.5008 11.0802 3.2152 6.3937 3.7988 6.7988 2.269 7.1307 2.269 7.9967 3.5259 8.4554 2.858 9.4339 2.9078 4.0252 5.7233 5.4809 3.1687 10.1017 4.7988 6.2988 1.403 7.1307 5.2988 1.403 8.8628 1.833 3.2452 1.7565 12.0587 11.2865 10.874 0.5369 7.9967 0.5369 8.8628 3.9084 4.0728 8.6866 7.929 2.4755 2.3111 9.2026 9.9602 3.4978 2.7173 2.3178 4.3888 4.5275 3.6617 5.2632 5.3076 6.1833 5.734 4.9149 5.2277 3.5512 3.7156 10.333 9.5754 5.1088 6.6088 1.403 6.5938 4.9888 1.403 9.3997 1.3715 1.4189 2.2945 2.8311 3.7066 3.6592 2.1706 1.2951 1.3425 11.9309 12.6654 12.1866 11.8931 11.4143 10.6798 10.2673 10.7462 11.4807 0 7.9967 0 9.3997 4.9944 2.4972 0 12.1137 11.0834 8.7241 12.1595 13.7232 10.2786 12.9185 11.1864 13.4185 9.6115 12.4185 10.1115 11.1632 11.8277 10.4189 11.6214 14.6748 14.3096 9.5366 10.6869 9.4684 12.3657 12.9185 12.0524 13.9185 8.6115 12.0524 11.9185 9.6115 7.9798 8.0562 9.3919 11.9533 13.138 11.181 13.4185 8.1115 12.4185 8.6115 10.6753 11.4552 12.4029 12.1553 10.9068 10.1269 11.0462 11.2938 14.8654 15.2648 14.4842 13.8074 14.6731 14.8118 9.9523 9.0766 9.121 11.2529 10.9401 10.121 8.9805 9.7604 12.941 12.6934 13.4554 12.5894 14.5385 8.3015 11.5155 11.2985 9.9215 8.3938 7.5183 7.5657 7.5948 7.6422 8.5177 9.8534 9.806 8.9305 11.3466 11.8254 12.56 13.0102 13.7447 13.2659 11.3089 10.5743 11.0532 13.7285 7.4915 12.1085 8.3015 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 28 29 31 32 39 40 14 28 15 29 31 32 39 40 41 42 41 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 865 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F8000001800000000000000000000000162000000306000000000000058014000001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C0D191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(E,3E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)propyl]indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]propyl-trimethyl-ammonium;tribromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)propyl]-2-indol-1-iumyl]prop-2-enylidene]-3,3-dimethyl-1-indolyl]propyl-trimethylammonium;tribromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2<I>E</I>)-2-[(<I>E</I>)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;tribromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;tribromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propyl-trimethyl-azanium;tribromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(E,3E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)propyl]indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]propyl-trimethyl-ammonium;tribromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H53N4.3BrH/c1-34(2)28-18-11-13-20-30(28)36(24-16-26-38(5,6)7)32(34)22-15-23-33-35(3,4)29-19-12-14-21-31(29)37(33)25-17-27-39(8,9)10;;;/h11-15,18-23H,16-17,24-27H2,1-10H3;3*1H/q+3;;;/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHZABSRPYAULPU-UHFFFAOYSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 768.17999 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H53Br3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 769.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCC[N+](C)(C)C)(C)C)CCC[N+](C)(C)C)C.[Br-].[Br-].[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCC[N+](C)(C)C)(C)C)CCC[N+](C)(C)C)C.[Br-].[Br-].[Br-] 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 2021.05.07 766.18204 42 0 0 0 2 2 0 0 4 -1