6126 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 16 8 8 8 8 7 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 3 -1 6 1 1 1 1 1 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 4 5 27 7 8 12 13 9 28 29 10 30 31 11 32 33 11 34 35 14 36 37 38 39 40 41 15 16 17 19 18 20 21 42 22 43 23 44 24 45 25 46 26 47 25 48 26 49 50 51 52 53 54 1 1 2 2 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 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 2.4335 3.2996 1.5675 1.9335 2.9335 3.135 2.269 4.001 2.269 4.001 3.135 2.635 3.635 3.135 4.001 2.269 4.001 1.403 4.8671 2.269 4.8671 0.5369 5.7331 1.403 5.7331 0.5369 4.1656 1.6584 2.0569 4.2131 4.6116 2.0569 1.6584 4.6116 4.2131 2.0981 2.325 3.172 3.0981 3.945 4.172 3.4641 1.403 4.8671 2.8059 4.8671 0 6.27 1.403 6.27 0 3.8556 4.7025 4.4756 0.866 1.366 0.366 1.732 0 5.135 5.635 5.635 6.635 6.635 7.135 4.269 4.269 8.135 8.635 8.635 9.635 8.135 8.135 9.635 10.135 8.635 8.635 10.135 9.635 9.635 0.866 5.7427 5.0524 5.0524 5.7427 7.2176 6.5274 6.5274 7.2176 4.579 3.732 3.959 3.959 3.732 4.579 9.945 7.515 7.515 9.945 10.755 8.325 8.325 10.755 9.945 9.945 0.3291 0.556 1.403 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 18 19 20 21 22 23 24 17 19 18 20 21 22 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38004000000000000000000000000000000000003C6080000000000000014000001E00000000000C00C118063200830000008002204200300200002000000888000800880820228091108420002080008888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium;methyl sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium;methyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(diphenylmethylidene)-1,1-dimethyl-piperidin-1-ium;methyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium;methyl sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BREMLQBSKCSNNH-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.16607952 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.16607952 27 0 0 0 0 0 0 0 2 -1