70499085 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 7 7 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 2 2 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 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 14 16 18 14 19 21 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 17 42 43 20 44 45 46 47 48 19 49 50 21 51 52 1 1 1 2 1 3 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 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 2.866 3.366 2 8.0145 8.7576 7.0634 9.7087 6.3203 10.4518 5.3692 11.4029 4.6261 12.146 3.675 13.0971 2.866 13.8403 2.057 2.366 2 2 7.7234 8.5031 9.0487 8.2691 7.3545 6.5749 9.4176 10.1973 6.0292 6.8089 10.7429 9.9633 5.6603 4.8807 11.1118 11.8915 4.335 5.1147 12.4371 11.6575 12.806 13.5857 3.0781 3.4766 14.2551 14.301 13.4254 1.4674 2.0016 1.788 1.3894 0.3758 1.9146 -3.1242 1.3748 2.0439 1.6838 1.7349 1.0146 2.404 1.3237 2.095 0.6545 2.7641 0.9636 2.4551 -0.6242 3.1242 0.9636 1.9146 -1.1242 -2.1242 0.8273 0.9931 2.5913 2.4256 2.2312 2.0655 1.1874 1.3532 0.4672 0.6329 2.9514 2.7857 1.8711 1.7054 1.5476 1.7133 0.1071 0.2728 3.3116 3.1458 1.9077 2.0734 -1.2068 -0.5166 2.6635 3.5391 3.585 0.772 2.4162 -0.5416 -1.2319 8 8 8 8 8 1 1 2 2 18 14 18 14 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B0000000000000000000000000000000160000000000000000000000000018000001C00000000000800C103042F90170C1000B0041227640000802D1112A009400038300080C8020088001400000800028000211080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-dodecylimidazol-1-yl)propanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-dodecyl-1-imidazolyl)propanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-dodecylimidazol-1-yl)propanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-dodecylimidazol-1-yl)propanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-dodecylimidazol-1-yl)propanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-laurylimidazol-1-yl)propionitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H31N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-20-15-17-21(18)16-12-14-19/h15,17H,2-13,16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JJTGYWHFCPRWRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.251798002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H31N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=NC=CN1CCC#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=NC=CN1CCC#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.251798002 21 0 0 0 0 0 0 0 1 -1