72200735 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 17 8 8 7 7 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 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 4 1 5 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 21 21 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 30 30 30 31 31 31 22 19 20 8 10 13 32 12 16 45 46 14 19 21 20 24 55 14 17 18 10 11 12 33 34 35 15 36 37 38 39 19 40 41 42 43 16 20 44 47 48 49 50 51 52 53 54 22 23 26 27 56 25 57 58 28 59 60 29 61 29 62 30 31 63 64 65 66 67 68 69 70 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 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 12 11 33 2 1 15 11 16 20 44 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 5.5981 5.5981 6.866 3.866 3.866 3.866 6.866 3 3.866 3.366 4.866 3.366 4.732 3 5.366 4.866 2 2.5 4.732 6.366 3.866 4.732 3 7.866 8.366 4.732 3 9.366 3.866 9.866 9.866 4.176 3.246 2.8911 2.8911 5.4486 4.7584 2.8911 2.8911 4.9441 5.3426 2.788 2.3894 5.676 3.866 3.3291 4.7584 5.4486 2 1.38 2 1.9631 2.19 3.0369 6.556 2.4631 8.4486 7.7584 7.7834 8.4737 5.269 2.4631 9.986 3.866 9.3291 10.176 10.403 10.403 10.176 9.3291 3.0981 2.0981 -1.634 0.0981 -3.366 2.0981 -3.366 0.5981 -1.634 -0.7679 -1.634 -2.5 0.5981 1.5981 -2.5 -3.366 0.5981 -0.2679 1.5981 -2.5 3.0981 3.5981 3.5981 -3.366 -4.232 4.5981 4.5981 -4.232 5.0981 -5.0981 -3.366 -0.4389 -1.634 -0.3694 -1.1665 -1.4219 -1.0234 -2.1015 -2.8985 0.0155 0.7057 2.1807 1.4904 -1.9631 -3.986 -3.676 -3.9766 -3.5781 1.2181 0.5981 -0.0219 0.0421 -0.8049 -0.5779 -3.903 3.2881 -3.154 -2.7554 -4.4441 -4.8426 4.9081 4.9081 -4.232 5.7181 -5.4081 -5.635 -4.7881 -3.676 -2.8291 -3.056 6 6 8 8 8 8 8 8 9 15 21 21 22 23 26 27 10 20 22 23 26 27 29 29 2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D8AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-ium-1-yl]methyl]-N-isopentyl-piperidin-1-ium-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazin-1-iumyl]methyl]-N-(3-methylbutyl)-3-piperidin-1-iumcarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,5<I>R</I>)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-ium-1-yl]methyl]-<I>N</I>-(3-methylbutyl)piperidin-1-ium-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-ium-1-yl]methyl]-N-(3-methylbutyl)piperidin-1-ium-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-ium-1-yl]methyl]-N-(3-methylbutyl)piperidin-1-ium-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazin-1-ium-1-yl]methyl]-N-isoamyl-piperidin-1-ium-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/p+2/t18-,19+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGYKQWJDBJCEAW-MOPGFXCFSA-P Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.2761542 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H39ClN4O2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)C1CC(C[NH2+]C1)C[NH+]2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)[C@H]1C[C@H](C[NH2+]C1)C[NH+]2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.2761542 31 2 2 0 0 0 0 0 1 -1