60062861 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 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 1 2 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 29 29 30 30 31 4 6 11 18 19 26 4 5 8 9 7 32 6 10 12 14 33 34 35 36 37 38 39 40 15 41 42 43 44 16 45 17 18 20 21 22 46 16 47 48 19 23 24 25 49 50 51 52 53 54 29 55 27 56 30 57 28 58 59 60 61 28 62 63 31 64 31 65 66 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 4 1 3 7 32 3 1 14 7 46 22 55 29 2 1 24 18 57 30 65 31 2 1 29 22 64 31 66 30 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 10.8568 4.6783 12.2506 11.2619 12.4598 11.5938 10.7619 13.2284 12.3534 13.3258 9.8783 11.5938 4.6783 9.7619 13.3258 12.4598 3.732 5.2619 3.732 5.4883 4.3709 9.2619 2.866 6.2619 2.866 4.9889 2 2 8.2619 6.7619 7.7619 10.6427 11.3445 10.6542 13.3583 13.8346 13.0984 12.9701 12.4172 11.7367 13.8628 9.7504 9.2716 10.0061 11.0568 9.4519 13.8628 12.4598 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 9.5719 2.866 6.5719 2.866 4.3996 5.1815 5.5783 1.4631 1.4631 7.9519 6.4519 8.0719 -1.9806 1.5866 -1.1758 -1.0728 -2.1476 -2.6476 -0.2068 -0.9662 -0.1811 -2.6476 -2.1868 -3.6476 3.1961 -0.2068 -3.6476 -4.1476 2.8913 2.3913 1.8913 3.7824 4.1476 0.6593 3.3913 2.3913 1.3913 0.6361 2.8913 1.8913 0.6593 1.5253 1.5253 -1.105 0.0053 0.4038 -1.5724 -0.8363 -0.36 -0.2449 0.4356 -0.1174 -2.3376 -1.5801 -2.3146 -2.7935 -3.9576 -0.7437 -3.9576 -4.7676 3.2802 4.146 4.2847 4.3382 4.7376 3.9571 1.1962 4.0113 2.9283 0.7713 0.4435 0.0467 0.8287 3.2013 1.5813 0.1223 0.9884 2.0622 3 8 8 8 8 8 8 8 8 8 8 8 8 4 5 5 6 10 12 15 17 17 19 23 25 27 7 6 10 12 15 16 16 19 23 25 27 28 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 00000371F07B0000000000000000000000000000000162000000306000000000000058014000001C00000000000E28C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethylindolin-2-yl)hepta-1,3,5-trienyl]indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1<I>E</I>,3<I>E</I>,5<I>E</I>)-7-(1,3,3-trimethyl-2<I>H</I>-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethylindolin-2-yl)hepta-1,3,5-trienyl]indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35N2/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6/h7-20,27H,21H2,1-6H3/q+1/b8-7+,11-9+,20-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUBCMVNKDFRZHF-SDTKOJGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.280024125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N(C2=CC=CC=C21)C)CC=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N(C2=CC=CC=C21)C)C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(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 2021.05.07 411.280024125 31 1 0 1 3 3 0 0 1 -1