70560228 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 7 7 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 2 2 3 3 3 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 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 3 13 14 14 18 4 5 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 20 44 45 21 46 47 48 49 50 51 52 53 54 55 56 57 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 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 6 6.5 6 6 5 7 5.134 4.5 7.5 5.134 3.5 8.5 5.191 6.809 4.268 3 9 5.5 4.268 2 10 6.212 6.6106 5.1077 4.4174 7.5826 6.8923 4.9219 4.5234 4.3923 5.0826 6.9174 7.6077 5.346 5.7446 2.9174 3.6077 9.0826 8.3923 4.6013 7.3987 4.0559 3.6574 3.5826 2.8923 8.4174 9.1077 5.1356 3.648 4.268 4.888 2 1.38 2 10 10.62 10 1.7306 3.2694 0.7306 -0.2694 0.7306 0.7306 -0.7694 -0.1354 -0.1354 -1.7694 -0.1354 -0.1354 2.3184 2.3184 -2.2694 0.7306 -1.0015 3.2694 -3.2694 0.7306 -1.0015 -0.852 -0.1618 1.3412 0.9426 0.9426 1.3412 -0.1868 -0.8771 -0.746 -0.3475 -0.3475 -0.746 -2.352 -1.6618 -0.3475 -0.746 0.0766 0.4751 2.1268 2.1268 -1.6868 -2.3771 0.9426 1.3412 -1.2135 -1.612 3.771 -3.2694 -3.8894 -3.2694 1.3506 0.7306 0.1106 -1.6215 -1.0015 -0.3815 8 8 8 8 8 1 1 2 2 13 13 14 14 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 213 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B0000000000000000000000000000000160000000000000000000000000018000001C00000000000C88C102042F90170C1000A0001027640000802D1112A00940001830008048020088001400000800028000211080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,1-dipentylhexyl)imidazole IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-pentylundecan-6-yl)imidazole IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-pentylundecan-6-yl)imidazole IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-pentylundecan-6-yl)imidazole IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6-pentylundecan-6-yl)imidazole IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,1-diamylhexyl)imidazole InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H36N2/c1-4-7-10-13-19(14-11-8-5-2,15-12-9-6-3)21-17-16-20-18-21/h16-18H,4-15H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PXGAJPYVYSIBIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.287849157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H36N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CCCCC)(CCCCC)N1C=CN=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CCCCC)(CCCCC)N1C=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 2021.05.07 292.287849157 21 0 0 0 0 0 0 0 1 -1