66602803 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 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 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 4 4 4 5 5 5 6 6 6 6 8 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 3 9 16 7 13 19 4 5 26 8 10 11 7 27 28 7 12 14 15 9 17 18 29 30 31 32 33 34 13 20 21 35 36 37 38 39 40 41 42 43 22 44 23 45 46 47 48 24 49 25 50 23 51 52 25 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 2 1 1 3 1 4 5 26 3 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 7.231 4.6783 7.1279 8.0357 6.2619 4.6783 5.2619 8.7028 8.2028 8.7777 7.6274 3.732 3.732 5.4883 4.3709 6.4867 9.7028 8.7028 4.9889 2.866 2.866 10.2028 9.7028 2 2 6.6078 6.7368 6.1014 9.1933 9.2377 8.362 8.1933 7.3742 7.0614 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 6.0726 6.0252 6.9008 10.0128 8.3928 4.3996 5.1815 5.5783 2.866 2.866 10.8228 10.0128 1.4631 1.4631 -1.0849 -0.4009 -0.0962 0.3089 0.4038 1.2086 0.4038 -0.4281 -1.2941 0.9793 1.2218 0.9038 -0.0962 1.7949 2.1601 -1.7528 -0.4281 -2.1601 -1.3514 1.4038 -0.5962 -1.2941 -2.1601 0.9038 -0.0962 -0.4336 0.8023 -0.1951 0.5193 1.395 1.4394 1.4749 1.7877 0.9686 1.2927 2.1585 2.2971 2.3507 2.7501 1.9696 -1.2913 -2.1668 -2.2142 0.1088 -2.6971 -1.544 -1.9408 -1.1588 2.0238 -1.2162 -1.2941 -2.6971 1.2138 -0.4062 3 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 9 12 12 13 17 18 20 21 22 24 5 9 17 18 13 20 21 22 23 24 25 23 25 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 558 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000000000000000000000000000000162000000306000000000000058014000001C00000000000E28C1180432C083000000A00324624400820000210200088800386488082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1,3,3-trimethylindolin-2-yl)methyl]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-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]indol-1-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1,3,3-trimethyl-2<I>H</I>-indol-2-yl)methyl]indol-1-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]indol-1-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]indol-1-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3,3-trimethyl-2-[(1,3,3-trimethylindolin-2-yl)methyl]indol-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N2/c1-22(2)16-11-7-9-13-18(16)24(5)20(22)15-21-23(3,4)17-12-8-10-14-19(17)25(21)6/h7-14,20H,15H2,1-6H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MZPGFEYHUDUYFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.233073934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N(C2=CC=CC=C21)C)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)CC3=[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 2021.05.07 333.233073934 25 1 0 1 0 0 0 0 1 -1