6437093 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 16 8 8 8 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 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 -1 5 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 32 32 33 33 33 34 34 35 35 35 36 36 37 37 38 39 40 40 40 2 3 4 34 9 13 21 10 14 22 9 11 15 16 10 12 17 18 19 20 13 23 14 24 26 27 41 42 43 44 45 46 47 48 49 50 51 52 25 53 25 54 32 55 56 33 57 58 28 59 29 60 61 30 62 31 63 30 64 31 65 66 67 68 69 70 71 72 73 36 37 38 39 40 38 74 39 75 76 77 78 79 80 1 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 10 6 8 20 54 25 2 1 19 9 53 25 20 61 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 75 76 77 78 79 80 11.3005 11.3005 12.3005 10.3005 3.2152 4.8937 3.2152 6.2875 3.7988 5.2988 2.269 6.4967 2.269 5.6307 4.0252 2.9078 7.2653 6.3904 4.7988 4.7988 3.5259 3.9152 1.403 7.3628 5.2988 1.403 5.6307 0.5369 7.3628 0.5369 6.4967 2.858 3.6045 11.3005 11.3005 10.4344 12.1665 10.4344 12.1665 11.3005 4.3888 4.5275 3.6617 3.4978 2.7173 2.3178 7.3953 7.8716 7.1354 7.0071 6.4541 5.7736 5.1088 4.1788 3.9084 4.0728 3.8946 3.3014 1.403 7.8997 5.9188 1.403 5.0938 0 7.8997 0 6.4967 2.3966 2.444 3.3195 3.0152 3.4119 4.1939 9.8975 12.7034 9.8975 12.7034 10.6805 11.3005 11.9205 6.1296 7.1296 6.1296 6.1296 5.4882 2.7871 7.0977 3.5918 6.293 3.6949 6.793 2.62 5.793 2.12 7.6841 8.0493 3.8014 4.5865 6.293 4.5609 4.5377 2.5809 7.293 2.12 5.4269 5.293 1.12 6.793 1.12 5.793 0.62 3.7934 1.6303 5.1296 3.1296 4.6296 4.6296 3.6296 3.6296 2.1296 7.1818 8.0476 8.1863 8.2398 8.6392 7.8587 3.1952 3.9314 4.4076 4.5228 5.2032 4.6503 6.8299 4.5609 4.0498 4.8297 3.2005 2.6682 7.913 2.43 5.4269 4.673 0.81 7.103 0.81 5.483 0 4.2075 3.3319 3.3793 1.823 1.041 1.4377 4.9396 4.9396 3.3196 3.3196 2.1296 1.5096 2.1296 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 23 24 26 27 28 29 34 34 35 35 36 37 13 23 14 24 26 27 28 29 30 31 30 31 36 37 38 39 38 39 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30004000000000000000000000000001620000003060C0000000000058015000001C04000000000E08C1580432C183000002A00324624470C20040210200088818386498082022C09191842008608000C8C8071080C00F90000000000200002000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium;4-methylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-1-ethyl-2-[(<I>Z</I>)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-indole;4-methylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium;tosylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N2.C7H8O3S/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;1-6-2-4-7(5-3-6)11(8,9)10/h9-19H,7-8H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LWRDWVPZCVNXCD-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27596432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H40N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN\1C2=CC=CC=C2C(/C1=C\C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27596432 40 0 0 0 2 2 0 0 2 -1