60123284 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 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 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 10 10 11 11 12 12 13 14 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 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8.7178 3.527 6.9433 6.7789 8.2789 8.4433 5.6752 5.8396 10.0237 11.5237 2.124 8.6207 10.1208 2.124 5.5388 5.7032 7.2032 7.0388 4.3936 5.1512 7.3005 7.1361 8.6361 8.8005 3.8776 3.12 5.896 6.0604 7.5604 7.396 2.7472 3.5049 6.6493 7.5248 7.5722 9.0722 9.0248 8.1493 2.1279 1.3933 1.8721 -2.2068 2.2068 0.4943 -1.4021 1.4021 2.1038 -1.299 1.299 1.299 -2.3739 2.3739 1.799 -2.8739 2.8739 0.799 0.433 -0.433 0.433 1.299 -1.1925 -0.4074 1.1925 0.4074 3.0554 2.6902 -2.413 2.413 -0.4562 -3.3636 3.3636 -1.2005 -2.8739 2.8739 2.299 -3.8739 3.8739 0.299 -4.1079 4.1079 -2.151 -3.8739 3.8739 1.799 -4.3739 4.3739 0.799 -5.0584 5.0584 -2.8953 -5.8027 5.8027 -2.6891 -6.7532 6.7532 -3.4334 -7.4975 7.4975 -3.2272 -0.433 -0.1039 1.836 -1.7987 -1.0625 -0.5863 -0.4711 0.2093 -0.3437 0.5863 1.0625 1.7987 0.3437 -0.2093 0.4711 3.2459 3.6454 2.8648 2.1879 3.0537 3.1924 -1.7934 -2.3257 2.3257 1.7934 -0.9441 -0.1642 -3.0715 -3.8515 3.8515 3.0715 -0.7126 -1.4925 -2.5639 2.5639 2.919 -4.1839 4.1839 -0.321 -4.3999 -3.62 3.62 4.3999 -2.6389 -1.859 -4.1839 4.1839 2.109 -4.9939 4.9939 0.489 -4.7664 -5.5463 5.5463 4.7664 -3.4706 -3.223 -6.0947 -5.3148 5.3148 6.0947 -2.1139 -2.3615 -6.4612 -7.2411 7.2411 6.4612 -4.0087 -3.7611 -7.9116 -7.959 -7.0834 7.0834 7.959 7.9116 -2.6205 -3.0994 -3.8339 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 10 11 11 12 12 13 14 15 32 33 34 35 36 37 41 42 43 17 18 13 32 14 33 15 34 35 36 37 41 42 43 44 45 46 44 45 46 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F0000000000000000000000000000000162C400003060C0000000000058015000001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)-2-[(Z)-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)methyl]prop-1-enyl]-3,3-dimethyl-indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethyl-2-indol-1-iumyl)-2-[(Z)-(1-heptyl-3,3-dimethyl-2-indolylidene)methyl]prop-2-enylidene]-3,3-dimethylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)-2-[(<I>Z</I>)-(1-heptyl-3,3-dimethylindol-2-ylidene)methyl]prop-2-enylidene]-3,3-dimethylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)-2-[(Z)-(1-heptyl-3,3-dimethylindol-2-ylidene)methyl]prop-2-enylidene]-3,3-dimethylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indol-1-ium-2-yl)-2-[(Z)-(1-heptyl-3,3-dimethyl-indol-2-ylidene)methyl]prop-2-enylidene]-3,3-dimethyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)-2-[(Z)-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)methyl]prop-1-enyl]-3,3-dimethyl-indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C55H78N3/c1-10-13-16-19-28-37-56-47-34-25-22-31-44(47)53(4,5)50(56)40-43(41-51-54(6,7)45-32-23-26-35-48(45)57(51)38-29-20-17-14-11-2)42-52-55(8,9)46-33-24-27-36-49(46)58(52)39-30-21-18-15-12-3/h22-27,31-36,40-42H,10-21,28-30,37-39H2,1-9H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RXMZMOBMYLZBMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 17.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 780.61957450 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C55H78N3+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 781.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCN1C2=CC=CC=C2C(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCC)C=C5C(C6=CC=CC=C6N5CCCCCCC)(C)C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCN1C2=CC=CC=C2C(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCC)/C=C\5/C(C6=CC=CC=C6N5CCCCCCC)(C)C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 780.61957450 58 0 0 0 2 1 1 0 1 -1