67761916 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 11 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 4 -1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 21 4 12 18 21 20 9 10 12 7 8 11 22 9 23 24 10 25 26 27 28 29 30 31 32 33 13 14 34 15 35 16 17 18 36 19 37 20 20 38 39 40 41 7 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 13 12 34 14 35 15 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 5.4641 4.5981 2.866 4.5981 6.3301 8.0622 8.0622 7.1962 7.1962 6.3301 8.9282 5.4641 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 8.0622 8.2742 8.6728 7.5947 6.7976 6.7976 7.5947 6.1181 5.7196 9.2382 9.4651 8.6182 6.001 4.0611 3.1951 6.001 6.001 2.31 1.4631 1.69 -4 2.5 -2.5 -3.5 2.5 3.5 2.5 4 2 3.5 4 2 1 0.5 -0.5 -1 -1 -2 -2 -2.5 -2 4.12 1.9174 2.6077 4.475 4.475 1.525 1.525 4.0826 3.3923 3.4631 4.31 4.5369 0.69 0.81 -0.69 -0.69 -2.31 -1.4631 -1.69 -2.5369 8 8 8 8 8 8 15 15 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30200000000000000000000000000000000000003C4000000000000000010000001E00000000000D04C198063206830004008802215210008208002020000888000E88C80D262284B11A84302224C6118AA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methoxy-4-[(E)-3-(4-methyl-1-piperidyl)-3-oxo-prop-1-enyl]phenolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methoxy-4-[(E)-3-(4-methyl-1-piperidinyl)-3-oxoprop-1-enyl]phenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methoxy-4-[(<I>E</I>)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methoxy-4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-methoxy-4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxidanylidene-prop-1-enyl]phenolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[(E)-3-keto-3-(4-methylpiperidino)prop-1-enyl]-2-methoxy-phenolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21NO3.Na/c1-12-7-9-17(10-8-12)16(19)6-4-13-3-5-14(18)15(11-13)20-2;/h3-6,11-12,18H,7-10H2,1-2H3;/q;+1/p-1/b6-4+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JAGXDSLUZSWSPJ-CVDVRWGVSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.13408778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20NNaO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1)C(=O)C=CC2=CC(=C(C=C2)[O-])OC.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1)C(=O)/C=C/C2=CC(=C(C=C2)[O-])OC.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.13408778 21 0 0 0 1 1 0 0 2 -1