70611086 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 7 7 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 10 13 14 14 15 4 6 9 16 5 17 18 7 19 20 10 21 22 8 23 24 11 12 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 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 2 1 1 1 3 4 6 9 16 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 5.4641 5.9641 4.5981 3.732 3.732 4.5981 2.866 2.866 5.4641 5.4641 2 3.732 4.6551 6.2731 4.9641 4.5981 3.52 3.1215 3.9441 4.3426 4.386 3.9875 2.654 2.2554 2.866 5.1541 6.001 5.7741 5.6762 6.0747 1.69 1.4631 2.31 3.422 4.269 4.042 4.0654 6.8628 4.5997 2.2306 3.7694 -0.2694 -0.7694 -1.7694 0.7306 -2.2694 -3.2694 -0.7694 1.2306 -3.7694 -3.7694 2.8184 2.8184 3.7694 -0.8894 -0.1868 -0.8771 -2.352 -1.6618 1.3132 0.6229 -1.6868 -2.3771 -3.8894 -1.3064 -1.0794 -0.2325 0.648 1.3382 -3.2325 -4.0794 -4.3064 -4.3064 -4.0794 -3.2325 2.6268 2.6268 4.271 8 8 8 8 3 8 1 1 2 2 3 13 13 14 14 15 9 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0730000000000000000000000000000000160000000000000000000000000018000001C00000000000D00C102042F90170C1000A0001027640000802D1112A00940001830008048020088001400000800028000211080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,7-dimethyloctyl)imidazole InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24N2/c1-12(2)5-4-6-13(3)7-9-15-10-8-14-11-15/h8,10-13H,4-7,9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NFUDPMZTMWDJHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.193948774 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H24N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCCC(C)CCN1C=CN=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCCC(C)CCN1C=CN=C1 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 2021.05.07 208.193948774 15 1 0 1 0 0 0 0 1 -1