52325797 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 8 8 7 7 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 3 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 11 19 22 5 7 24 25 11 16 18 6 8 23 9 10 11 26 27 28 29 30 13 14 12 31 15 17 15 32 33 34 35 36 19 37 38 39 40 41 42 43 44 20 21 45 22 46 47 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 3 8 6 23 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 4.5981 8.1097 4.5981 6.3301 3.732 3.732 5.4641 2.866 2.866 4.5981 5.4641 4.5981 2.866 2 3.732 6.3301 5.4641 7.1962 7.1962 7.3007 8.2788 8.7788 3.732 4.2881 4.9081 5.6762 6.0747 3.176 2.3291 2.556 5.135 2.3291 2.31 1.4631 1.69 3.732 6.1181 5.7196 5.1541 6.001 5.7741 6.8862 7.7331 7.5062 6.8399 8.531 9.3954 1.3988 2.492 -0.6012 1.3988 -1.1012 -2.1012 -0.1012 -0.6012 -2.6012 -2.6012 0.8988 -3.6012 -3.6012 -2.1012 -4.1012 2.3988 -4.1012 0.8988 2.8988 3.8933 4.1012 3.2352 -0.4812 -0.0643 -1.1382 -0.6838 0.0064 -0.0643 -0.2912 -1.1382 -2.2912 -3.9112 -1.5643 -1.7912 -2.6382 -4.7212 2.9814 2.2911 -4.6382 -4.4112 -3.5643 0.3618 0.5888 1.4357 4.3082 4.6676 3.1704 8 8 6 8 8 8 8 8 8 8 8 8 2 2 5 6 6 9 10 12 13 19 20 21 19 22 3 9 10 13 12 15 15 20 21 22 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879891C20EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furylmethyl(methyl)amino]-2-oxo-ethyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furanylmethyl(methyl)amino]-2-oxoethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furfuryl(methyl)amino]-2-keto-ethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24N2O2/c1-13-7-8-14(2)17(10-13)15(3)19-11-18(21)20(4)12-16-6-5-9-22-16/h5-10,15,19H,11-12H2,1-4H3/p+1/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GEEYVTOVODOQAC-HNNXBMFYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.191603044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N2O2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)C(C)[NH2+]CC(=O)N(C)CC2=CC=CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)[C@H](C)[NH2+]CC(=O)N(C)CC2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.191603044 22 1 1 0 0 0 0 0 1 -1