23043148 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 63 64 65 66 67 68 69 70 71 72 73 17 7 7 6 6 6 6 6 6 6 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 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 30 30 28 7 10 19 21 5 14 16 21 6 31 32 7 33 34 35 36 9 10 37 38 11 39 40 41 42 12 43 44 13 45 46 15 47 48 24 49 50 17 51 52 22 23 18 53 54 20 55 56 57 58 59 25 60 61 26 62 27 63 30 64 29 65 66 28 67 28 68 69 70 71 72 73 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 14 16 21 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 63 64 65 66 67 68 69 70 71 72 73 4 5.732 2 4 4 4.866 4.866 6.5981 6.5981 5.732 7.4641 7.4641 8.3301 5 8.3301 4 9.1962 9.1962 6.5981 10.0622 3 4.866 3.134 5.5 10.0622 4.866 3.134 4 10.9282 6.5 3.788 3.3894 5.0781 5.4766 4.654 4.2554 6.8101 7.2087 6.386 5.9875 5.52 5.1215 7.6762 8.0747 7.252 6.8535 8.5422 8.9407 4.8923 5.5826 8.1181 7.7196 9.4082 9.8067 8.9841 8.5856 6.2881 7.135 6.9081 10.2742 10.6728 5.403 2.597 5.19 9.8501 9.4516 5.403 2.597 11.2382 11.4651 10.6182 6.81 6.81 -8 -1 -4 -4 -3 -2.5 -1.5 0.5 1.5 0 2 3 3.5 -4 4.5 -5 5 6 -1.5 6.5 -4 -5.5 -5.5 -3.134 7.5 -6.5 -6.5 -7 8 -3.134 -2.4174 -3.1077 -3.0826 -2.3923 -0.9174 -1.6077 -0.0826 0.6077 2.0826 1.3923 0.5826 -0.1077 1.4174 2.1077 3.5826 2.8923 2.9174 3.6077 -4.6106 -4.212 5.0826 4.3923 4.4174 5.1077 6.5826 5.8923 -2.0369 -1.81 -0.9631 5.9174 6.6077 -5.19 -5.19 -2.597 8.0826 7.3923 -6.81 -6.81 7.4631 8.31 8.5369 -3.6709 -2.597 3 8 8 8 8 8 8 4 16 16 22 23 26 27 5 22 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B0000040000000000000000000000000000000000300000000000000000010000001C02000000000E02C1182432008300000090062042000002000020050008880008028808A02281931084200020800088880F1080C00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]-4-pentenenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[dodecyl(methyl)amino]propyl]pent-4-enenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chlorophenyl)-2-[3-[lauryl(methyl)amino]propyl]pent-4-enenitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H43ClN2/c1-4-6-7-8-9-10-11-12-13-14-22-30(3)23-15-21-27(24-29,20-5-2)25-16-18-26(28)19-17-25/h5,16-19H,2,4,6-15,20-23H2,1,3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XCDDTWZFTRUKQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.3114771 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H43ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCN(C)CCCC(CC=C)(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCN(C)CCCC(CC=C)(C#N)C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.3114771 30 1 0 1 0 0 0 0 1 -1