66572090 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 35 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 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 2 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 44 6 10 16 7 11 17 6 8 12 13 7 9 14 15 18 19 10 20 11 21 25 26 45 46 47 48 49 50 51 52 53 54 55 56 23 57 58 24 59 60 22 61 22 62 27 63 28 64 65 31 66 67 32 68 69 29 70 30 71 29 72 30 73 74 75 33 76 77 34 78 79 35 36 37 38 39 80 40 81 41 82 42 83 43 84 43 85 44 86 44 87 88 89 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 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 7 3 5 19 62 22 2 1 18 6 61 22 65 19 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 6.5722 3.2152 7.7875 3.2152 6.3937 3.7988 6.7988 2.269 7.1307 2.269 7.9967 2.9078 4.0252 5.7233 5.4809 3.5259 8.4554 4.7988 6.2988 1.403 7.1307 5.2988 2.858 9.4339 1.403 8.8628 0.5369 7.9967 0.5369 8.8628 3.1687 10.1017 2.5008 11.0802 1.5223 2.8115 11.3909 11.7481 0.8545 2.1437 12.3694 12.7266 1.1652 13.0372 3.4978 2.7173 2.3178 4.3888 4.5275 3.6617 5.2632 5.3076 6.1833 5.734 4.9149 5.2277 3.9084 4.0728 8.6866 7.929 5.1088 6.6088 1.403 6.5938 4.9888 2.4755 2.3111 9.2026 9.9602 1.403 9.3997 0 7.9967 0 9.3997 3.5512 3.7156 10.333 9.5754 1.3297 3.4182 10.9768 11.5555 0.2478 2.3363 12.562 13.1406 0.7511 13.6439 0 8.1713 7.141 9.7808 6.3362 8.9761 7.244 9.4761 5.6691 8.4761 6.1691 10.7324 10.3672 5.5942 6.7445 7.2208 7.8852 8.9761 8.11 9.9761 4.6691 8.11 6.4765 7.679 7.976 5.6691 9.4761 4.1691 8.4761 4.6691 5.526 8.4233 4.7817 8.2171 4.9879 3.8312 7.2666 8.9614 4.2436 3.0869 7.0604 8.7552 3.2931 7.8047 10.9229 11.3224 10.5418 9.865 10.7307 10.8694 6.0099 5.1342 5.1786 7.3105 6.9977 6.1786 6.7329 7.5128 8.4605 8.2129 9.513 8.647 10.5961 4.3591 7.5731 6.9644 6.1845 7.1038 7.3514 7.356 5.9791 9.786 3.5491 8.166 4.3591 5.0381 5.818 8.9986 8.751 5.5772 3.7033 6.8051 9.5507 4.3714 2.4975 6.471 9.2167 2.8316 7.6768 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 20 21 25 26 27 28 33 33 34 34 35 36 37 38 39 40 41 42 10 20 11 21 25 26 27 28 29 30 29 30 35 36 37 38 39 40 41 42 43 43 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 923 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F00000010000000000000000000000001620000003060C1800000000058015400001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E,3E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)-2-indol-1-iumyl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>)-2-[(<I>E</I>)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E,3E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H45N2.BrH/c1-40(2)34-24-11-13-26-36(34)42(30-16-22-32-18-7-5-8-19-32)38(40)28-15-29-39-41(3,4)35-25-12-14-27-37(35)43(39)31-17-23-33-20-9-6-10-21-33;/h5-15,18-21,24-29H,16-17,22-23,30-31H2,1-4H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZJBJPSWQWWNTHT-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 644.27661 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H45BrN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCC5=CC=CC=C5)(C)C)CCCC6=CC=CC=C6)C.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCCC5=CC=CC=C5)(C)C)CCCC6=CC=CC=C6)C.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 644.27661 44 0 0 0 2 2 0 0 2 -1