67565200 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 17 17 17 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 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 7 1 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 31 32 33 33 34 36 36 37 37 38 38 39 39 40 40 41 32 35 81 11 22 22 34 9 10 14 15 23 34 69 12 42 43 13 44 45 12 13 17 46 47 48 49 16 50 51 52 53 54 18 55 56 20 21 19 57 58 23 24 59 25 60 26 61 27 62 63 29 30 28 64 28 65 31 66 67 68 32 70 33 71 72 73 74 35 35 75 36 37 38 39 76 40 77 41 78 41 79 80 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 19 18 23 24 59 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 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 5.62 3.62 5.12 8.12 6.62 4.12 8.62 4.12 9.486 7.754 8.62 9.486 7.754 8.12 9.12 7.12 9.12 6.62 5.62 8.62 10.12 7.12 5.12 5.12 9.12 10.62 6.62 10.12 5.62 4.12 5.62 5.12 3.62 3.62 4.12 2.62 2.12 2.12 1.12 1.12 0.62 9.6981 10.0966 7.1434 7.5419 10.0966 9.6981 7.5419 7.1434 8.0123 8.7026 8.5831 9.43 9.6569 7.2277 6.5374 6.5123 7.2026 5 8 10.43 5.7026 5.0123 8.81 11.24 7.2026 6.5123 10.43 3.81 6.24 3.81 5.62 5 5.62 3 2.43 2.43 0.81 0.81 0 6.12 0 0 12.3312 8.0622 7.1962 6.0622 5.1962 4.3301 5.6962 5.6962 7.1962 6.6962 6.6962 4.3301 4.3301 4.3301 8.0622 3.4641 3.4641 8.9282 8.0622 8.0622 4.3301 2.5981 9.7942 8.9282 8.9282 9.7942 1.732 2.5981 8.9282 0.866 1.732 5.1962 0.866 5.1962 4.3301 6.0622 4.3301 6.0622 5.1962 5.1135 5.8038 5.8038 5.1135 6.5885 7.2788 7.2788 6.5885 3.7196 4.1181 4.0201 3.7932 4.6401 4.9407 4.5422 2.8535 3.252 3.4641 8.9282 7.5252 4.5422 4.9407 10.3312 8.9282 9.1402 9.5388 10.3312 3.7932 1.732 3.135 9.5482 8.9282 8.3082 1.732 3.7932 6.5991 3.7932 6.5991 5.1962 12.3312 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 19 20 21 24 24 25 26 29 30 32 33 36 36 37 38 39 40 20 21 18 25 26 29 30 28 28 32 33 35 35 37 38 39 40 41 41 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 804 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30000600000000000000000000000000000000003C60C1000000000000015000001E02100000000D46C19824320883C00400880221D21800820000240500088AC1080EC808263281B71986310866D60188A98798C8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenyl-piperidin-1-ium-4-yl] propanoate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propanoic acid [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenyl-4-piperidin-1-iumyl] ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenylpiperidin-1-ium-4-yl] propanoate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenylpiperidin-1-ium-4-yl] propanoate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenyl-piperidin-1-ium-4-yl] propanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propionic acid [1-[5-benzamido-4-(3,4-dichlorophenyl)pentyl]-1-methyl-4-phenyl-piperidin-1-ium-4-yl] ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H38Cl2N2O3.ClH/c1-3-31(38)40-33(28-14-8-5-9-15-28)18-21-37(2,22-19-33)20-10-13-27(26-16-17-29(34)30(35)23-26)24-36-32(39)25-11-6-4-7-12-25;/h4-9,11-12,14-17,23,27H,3,10,13,18-22,24H2,1-2H3;1H/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CEOCIMCXNPAIIG-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.210451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H40Cl3N2O3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 619.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)OC1(CC[N+](CC1)(C)CCCC(CNC(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)OC1(CC[N+](CC1)(C)CCCC(CNC(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.210451 41 1 0 1 0 0 0 0 2 -1