53428361 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 55 56 57 58 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 3 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 17 18 19 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 48 20 49 50 21 51 52 53 54 55 56 57 58 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 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 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 55 56 57 58 0 0.866 6.3306 6.9282 6.0622 7.7942 5.1962 8.6602 4.3301 9.5263 3.4641 10.3923 2.5981 11.2583 1.732 12.1244 0.866 7.1967 5.4646 8.0627 4.5986 7.3267 6.5297 5.6636 6.4607 7.3957 8.1928 5.5947 4.7976 9.0588 8.2617 3.9316 4.7287 9.1278 9.9248 3.8626 3.0656 10.7908 9.9938 2.1996 2.9966 10.8598 11.6569 2.1306 1.3335 12.4344 12.6613 11.8144 7.5952 6.7981 5.8632 5.0661 7.7527 8.5996 8.3727 4.2886 4.0617 4.9086 1.5 0 4.5739 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 5.0739 5.0739 4.5739 4.5739 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 0.9631 1.81 2.0369 5.5488 5.5488 5.5488 5.5488 4.0369 4.2639 5.1108 5.1108 4.2639 4.0369 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3000000000000000000000000000000000000000000000000000000000000000001E00000000000800C1800402080200000008000090080000000000000000000108000000001200000000000004000080000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H28O2.C4H10N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-5-4-2/h2-13H2,1H3,(H,15,16);3-4H2,1-2H3/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FSKAJJPNHLPDDT-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.282429423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H37NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)[O-].CC[N+]CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)[O-].CC[N+]CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.282429423 21 0 0 0 0 0 0 0 2 1