5280385 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 8 8 8 8 8 7 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 6 1 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 19 21 21 21 22 22 22 11 12 12 18 21 19 22 20 40 7 8 9 10 11 23 24 25 26 27 28 29 30 31 32 33 34 35 13 15 36 15 16 17 37 19 38 18 39 20 20 41 42 43 44 45 46 1 1 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 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 13 12 36 15 37 14 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 6.3301 4.5981 2.866 6.3301 4.5981 7.1962 7.1962 7.1962 8.1962 6.1962 6.3301 5.4641 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 7.4082 7.8067 7.8162 7.1962 6.5762 8.1962 8.8162 8.1962 6.1962 5.5762 6.1962 6.1181 5.7196 6.001 4.0611 6.001 3.1951 4.0611 2.31 1.4631 1.69 7.5062 7.7331 6.8862 1.405 1.405 -3.595 -3.595 -4.595 3.905 2.905 4.905 3.905 3.905 2.405 0.905 -0.095 -1.595 -0.595 -2.095 -2.095 -3.095 -3.095 -3.595 -3.095 -3.095 2.3224 3.0127 4.905 5.525 4.905 3.285 3.905 4.525 4.525 3.905 3.285 2.9876 2.2973 -0.405 -0.285 -1.785 -1.785 -4.905 -2.5581 -2.785 -3.6319 -3.6319 -2.785 -2.5581 8 8 8 8 8 8 14 14 16 17 18 19 16 17 19 18 20 20 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00000800000C04E19806320E83000600880220D208000208002020000888000E88C80F272286311A83702325C0151BB98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy]ethyl-trimethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>E</I>)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxyethyl-trimethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxyethyl-trimethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HUJXHFRXWWGYQH-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.16544787 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24NO5+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.16544787 22 0 0 0 1 1 0 0 1 -1