70702445 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 8 8 8 8 7 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 5 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 17 17 18 18 19 19 20 21 22 22 22 14 15 16 22 14 21 6 8 10 7 23 24 11 25 26 9 27 12 14 13 28 29 30 31 13 32 33 16 17 18 20 34 19 35 20 21 36 37 38 39 40 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 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 4.5981 2.866 6.3301 5.4641 4.5981 3.732 3.732 4.5981 5.4641 5.4641 2.866 6.3301 6.3301 5.4641 4.5981 3.732 5.4641 3.732 4.5981 5.4641 4.5981 2 3.1215 3.52 4.3426 3.9441 4.0611 5.4641 3.176 2.3291 2.556 6.8671 6.8671 6.001 3.1951 6.001 4.0611 1.69 1.4631 2.31 -0.25 -1.25 -0.25 -4.75 2.75 3.25 4.25 1.75 1.25 3.25 4.75 1.75 2.75 0.25 -1.25 -1.75 -1.75 -2.75 -3.25 -2.75 -4.25 -1.75 3.3577 2.6674 4.1423 4.8326 1.44 3.87 5.2869 5.06 4.2131 1.44 3.06 -1.44 -3.06 -3.06 -4.56 -1.2131 -2.06 -2.2869 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 10 12 15 15 16 17 18 19 8 10 9 12 13 13 16 17 18 20 19 20 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371E07A38000000000000000000000000000000000000003C400000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-propyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methanoyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-propylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H18NO4/c1-3-8-18-9-4-5-14(11-18)17(20)22-15-7-6-13(12-19)10-16(15)21-2/h4-7,9-12H,3,8H2,1-2H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHWMRXLMNGOTDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.12358306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18NO4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.12358306 22 0 0 0 0 0 0 0 1 -1