69872806 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 8 7 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 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 19 5 11 12 13 19 20 50 22 24 6 7 29 8 30 31 9 32 33 10 34 35 10 36 37 38 39 14 15 40 41 42 43 44 45 16 46 17 47 18 48 18 49 19 21 22 23 51 52 24 25 26 27 53 28 54 28 55 56 2 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 7.2641 10.7282 6.3981 4.666 11.5942 12.4603 11.5942 13.3263 12.4603 13.3263 9.8622 11.2282 10.2282 8.9962 9.8622 8.1301 8.9962 8.1301 7.2641 5.5321 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 11.0573 12.0617 12.8588 11.3822 10.9837 13.5383 13.9369 12.8588 12.0617 13.9369 13.5383 10.6913 11.5382 11.7651 10.7651 9.9182 9.6913 8.9962 10.3991 7.5932 8.9962 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -2.2327 0.7673 -0.7327 -2.7327 1.2673 0.7673 2.2673 1.2673 2.7673 2.2673 0.2673 -0.0987 1.6334 0.7673 -0.7327 0.2673 -1.2327 -0.7327 -1.2327 -1.2327 -0.7327 -2.2327 -1.2327 -2.2327 -0.698 -2.7673 -1.2119 -2.2535 1.5773 0.2924 0.2924 2.8499 2.1597 0.6847 1.375 3.2423 3.2423 2.1597 2.8499 -0.4087 -0.6356 0.2113 1.9434 2.1703 1.3234 1.3873 -1.0427 0.5773 -1.8527 -0.1127 -0.1127 -2.5427 -0.078 -3.3873 -0.8998 -2.5656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 11 11 14 15 16 17 20 20 21 23 23 24 25 26 27 22 24 14 15 16 17 18 18 21 22 23 24 25 26 27 28 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 520 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C28C19E043EC0F3C81000A8033577540082802035122008D8213874D80860F2C09591942108609400C8C9871889809E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-(3-quinolylcarbamoyl)phenyl]ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[oxo-(3-quinolinylamino)methyl]phenyl]ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-(3-quinolylcarbamoyl)phenyl]ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H27N3O/c1-27(2,21-9-4-3-5-10-21)22-14-12-18(13-15-22)24(28)26-20-16-19-8-6-7-11-23(19)25-17-20/h6-8,11-17,21H,3-5,9-10H2,1-2H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCRKCPDPVSDIAF-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.223237525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H28N3O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C1CCCCC1)C2=CC=C(C=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C1CCCCC1)C2=CC=C(C=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.223237525 28 0 0 0 0 0 0 0 1 -1