66572098 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 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 3 1 4 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 7 11 13 8 12 14 21 30 31 32 22 33 34 35 7 9 17 18 8 10 19 20 23 24 11 25 12 26 28 29 15 40 41 16 42 43 21 44 45 22 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 27 64 27 65 36 66 37 67 68 38 69 39 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 38 89 39 90 91 92 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 8 2 6 24 65 27 2 1 23 7 64 27 68 24 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 4.6783 9.2506 3.9639 12.5433 4.6783 7.8568 5.2619 8.2619 3.732 8.5938 3.732 9.4598 4.9889 9.9184 4.3211 10.897 4.3709 5.4883 7.1864 6.9439 4.6318 11.5648 6.2619 7.7619 2.866 8.5938 6.7619 2.866 10.3258 3.2961 4.7082 3.2196 13.5218 12.7495 12.3371 2 9.4598 2 10.3258 5.3715 5.5359 10.1497 9.3921 3.9385 3.7742 10.6657 11.4233 4.9609 4.1803 3.7809 5.8519 5.9905 5.1248 6.7263 6.7707 7.6464 7.1971 6.378 6.6908 5.0143 5.1787 11.7961 11.0384 6.5719 8.0719 2.866 8.0569 6.4519 2.866 10.8628 2.8346 2.882 3.7575 4.2942 5.1697 5.1223 3.6337 2.7581 2.8055 13.394 14.1285 13.6497 13.3562 12.8774 12.1428 11.7304 12.2092 12.9438 1.4631 9.4598 1.4631 10.8628 0.7864 -0.2439 -2.6032 0.8322 2.3959 -1.0487 1.5912 -0.1409 2.0912 -1.7157 1.0912 -1.2157 -0.1641 0.5004 -0.9084 0.2942 3.3475 2.9823 -1.7906 -0.6403 -1.8589 1.0385 1.5912 0.7252 2.5912 -2.7157 0.7252 0.5912 -1.7157 -3.3475 -3.271 -1.9354 0.626 1.8107 -0.1463 2.0912 -3.2157 1.0912 -2.7157 -0.652 0.1279 1.0756 0.828 -0.4205 -1.2004 -0.2811 -0.0335 3.5381 3.9375 3.1569 2.4801 3.3458 3.4845 -1.375 -2.2507 -2.2063 -0.0744 -0.3872 -1.2063 -2.3468 -1.5669 1.6137 1.3661 2.1281 1.2621 3.2112 -3.0257 0.1882 -0.0288 -1.4057 -2.9334 -3.809 -3.7616 -3.7325 -3.6851 -2.8096 -1.4739 -1.5213 -2.3968 0.0193 0.4982 1.2327 1.6829 2.4174 1.9386 -0.0184 -0.7529 -0.2741 2.4012 -3.8357 0.7812 -3.0257 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 25 26 28 29 36 37 11 25 12 26 28 29 36 37 38 39 38 39 3 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 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F8000000000000000000000000000000162000000306000000000000058014000001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C0D191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H53N4/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/q+3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BRANMQHRNKKAIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.42702271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H53N4+3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.8 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 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 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 2021.05.07 529.42702271 39 0 0 0 2 2 0 0 1 -1