70597686 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 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 3 8 10 8 12 4 7 15 5 16 17 6 18 19 9 20 21 22 23 24 11 13 25 26 12 27 14 28 29 30 31 32 33 34 35 36 1 1 1 2 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 3 1 4 7 15 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 4.5981 5.0981 4.5981 3.732 3.732 2.866 5.4641 5.4071 2.866 3.7891 6.3582 4.0981 2 7.1013 5.135 3.52 3.1215 3.9441 4.3426 2.654 2.2554 5.1541 6.001 5.7741 3.0781 3.4766 3.1994 6.0671 6.8467 3.7336 1.69 1.4631 2.31 7.5162 7.562 6.6864 1.4806 3.0194 0.4806 -0.0194 -1.0194 -1.5194 -0.0194 2.0684 -2.5194 2.0684 1.7594 3.0194 -3.0194 2.4285 0.7906 0.5632 -0.1271 -1.602 -0.9118 -0.9368 -1.6271 -0.5564 -0.3294 0.5175 -3.102 -2.4118 1.8768 1.2119 1.3776 3.521 -2.4825 -3.3294 -3.5564 1.9677 2.8433 2.8892 8 8 8 8 3 8 1 1 2 2 3 10 8 10 8 12 7 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0730000000000000000000000000000000160000000000000000000000000018000001C00000000000828C103042F90170C1000A0001227640000802D1112A00940003830008048020088001400000800028000211080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-(1-methylhexyl)imidazole IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-heptan-2-ylimidazole IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-heptan-2-ylimidazole IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-heptan-2-ylimidazole IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-heptan-2-yl-imidazole IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-1-(1-methylhexyl)imidazole InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H22N2/c1-4-6-7-8-11(3)14-10-9-13-12(14)5-2/h9-11H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFMBXBQINITIGE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.178298710 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H22N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C)N1C=CN=C1CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C)N1C=CN=C1CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.178298710 14 1 0 1 0 0 0 0 1 -1