70481669 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 59 60 61 62 7 7 7 6 6 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 1 1 1 2 2 2 3 3 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 17 17 18 19 19 19 20 20 20 21 22 22 22 23 23 23 4 7 13 4 17 18 18 21 5 24 6 25 26 9 27 28 8 29 30 10 31 32 11 33 34 12 35 36 15 37 38 14 39 40 41 42 43 16 44 45 19 46 47 20 48 49 21 50 51 22 52 53 23 54 55 56 57 58 59 60 61 62 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 5 24 3 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 59 60 61 62 5.4641 6.3301 6.8301 6.3301 7.1962 7.1962 5.4641 4.5981 8.0622 4.5981 8.0622 3.732 4.5981 3.732 8.9282 2.866 5.5211 7.1391 8.9282 2.866 5.8301 9.7942 2 5.7932 7.8067 7.4082 6.5856 6.9841 5.6762 6.0747 4.386 3.9875 8.6728 8.2742 4.8101 5.2087 7.4516 7.8501 3.52 3.1215 4.9081 4.0611 4.2881 3.9441 4.3426 9.5388 9.1403 2.654 2.2554 4.9315 7.7288 8.3176 8.7162 3.0781 3.4766 5.4657 9.4842 10.3312 10.1042 1.69 1.4631 2.31 1.4806 2.9806 4.5194 1.9806 1.4806 0.4806 0.4806 -0.0194 -0.0194 -1.0194 -1.0194 -1.5194 1.9806 -2.5194 -1.5194 -3.0194 3.5684 3.5684 -2.5194 -4.0194 4.5194 -3.0194 -4.5194 2.2906 1.3729 2.0632 0.5882 -0.102 -0.102 0.5882 0.5632 -0.1271 -0.1271 0.5632 -1.602 -0.9118 -0.9118 -1.602 -0.9368 -1.6271 2.5175 2.2906 1.4436 -3.102 -2.4118 -1.6271 -0.9368 -2.4368 -3.1271 3.3768 3.3768 -2.4118 -3.102 -4.602 -3.9118 5.021 -3.5564 -3.3294 -2.4825 -3.9825 -4.8294 -5.0564 8 8 8 8 3 8 2 2 3 3 4 17 17 18 18 21 5 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B0000000000000000000000000000000160000000000000000000000000018000001C00000000000800C102042F90170C1000A0001027640000802D1112A00940001830008048020088001400000800028000211080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-imidazol-1-yl-N-methyl-N-octyl-octan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-imidazolyl)-N-methyl-N-octyl-1-octanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-imidazol-1-yl-<I>N</I>-methyl-<I>N</I>-octyloctan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-imidazol-1-yl-N-methyl-N-octyloctan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-imidazol-1-yl-N-methyl-N-octyl-octan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-imidazol-1-yloctyl-methyl-octyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H39N3/c1-4-6-8-10-12-14-17-22(3)20(23-18-16-21-19-23)15-13-11-9-7-5-2/h16,18-20H,4-15,17H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPYHLXSCRRRPLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.314398257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H39N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCN(C)C(CCCCCCC)N1C=CN=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCN(C)C(CCCCCCC)N1C=CN=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 21.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.314398257 23 1 0 1 0 0 0 0 1 -1