60103376 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 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 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 3 4 4 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 34 35 35 35 5 9 28 6 10 30 5 7 11 12 6 8 13 14 15 16 9 22 10 23 27 29 36 37 38 39 40 41 42 43 44 45 46 47 25 48 26 49 19 24 25 20 24 26 21 50 51 21 52 53 54 55 31 56 32 57 35 58 59 33 60 61 62 63 34 64 65 66 67 33 68 34 69 70 71 72 73 74 2 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 2 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 6 2 4 16 49 26 2 1 15 5 48 25 58 17 2 1 18 20 24 26 16 59 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 67 68 69 70 71 72 73 74 4.6783 12.2506 4.6783 10.8568 5.2619 11.2619 3.732 11.5938 3.732 12.4598 5.4883 4.3709 10.1863 9.9439 6.2619 10.7619 7.7619 9.2619 8.2619 9.7619 9.2619 2.866 11.5938 8.2619 6.7619 9.7619 2.866 4.9889 13.3258 12.9184 2 12.4598 2 13.3258 7.7619 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 10.6464 9.7707 9.7263 9.6908 9.378 10.1971 6.5719 11.0719 7.6793 8.3695 10.2368 10.2368 9.1542 9.8445 2.866 11.0568 6.4519 9.4519 2.866 4.3996 5.1815 5.5783 13.8628 12.457 13.3325 13.3799 1.4631 12.4598 1.4631 13.8628 8.2988 7.4519 7.2249 -2.3306 0.3093 -0.7211 1.114 -1.5258 0.2062 -1.0258 1.7811 -2.0258 1.2811 -0.1347 0.2305 1.856 0.7057 -1.5258 -0.6598 -2.3919 -1.5258 -3.2579 -2.3919 -3.2579 -0.5258 2.7811 -1.5258 -2.3919 -0.6598 -2.5258 -3.2811 1.7811 -0.435 -1.0258 3.2811 -2.0258 2.7811 -0.6598 -0.6369 0.2288 0.3675 0.4211 0.8205 0.0399 2.2716 2.316 1.4403 1.2716 0.4525 0.1397 -0.9889 -1.1967 -3.4699 -3.8685 -2.7904 -1.9933 -3.8685 -3.4699 0.0942 3.0911 -2.9288 -0.1229 -3.1458 -3.4737 -3.8704 -3.0885 1.4711 -0.8491 -0.8965 -0.021 -0.7158 3.9011 -2.3358 3.0911 -0.3498 -0.1229 -0.9698 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 22 23 27 29 31 32 9 22 10 23 27 29 31 32 33 34 33 34 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 924 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F0000000000000000000000000000000162000000306080000000000058014000001C00000000000E0881180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(E)-2-[(3E)-2-methyl-3-[(2E)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]indol-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-trimethyl-2-indol-1-iumyl)ethenyl]-1-cyclohex-2-enylidene]ethylidene]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-1,3,3-trimethyl-2-[(2<I>E</I>)-2-[2-methyl-3-[(<I>E</I>)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(E)-2-[(3E)-2-methyl-3-[(2E)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H39N2/c1-23-24(19-21-30-32(2,3)26-15-8-10-17-28(26)34(30)6)13-12-14-25(23)20-22-31-33(4,5)27-16-9-11-18-29(27)35(31)7/h8-11,15-22H,12-14H2,1-7H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HEIKEXXVPFOAKU-UHFFFAOYSA-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 2021.05.07 463.311324253 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H39N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(CCCC1=CC=C2C(C3=CC=CC=C3N2C)(C)C)C=CC4=[N+](C5=CC=CC=C5C4(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=C(CCC/C1=C\C=C\2/C(C3=CC=CC=C3N2C)(C)C)/C=C/C4=[N+](C5=CC=CC=C5C4(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 2021.05.07 463.311324253 35 0 0 0 3 3 0 0 1 -1