69872139 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 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 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 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 19 19 19 20 20 20 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 21 5 11 12 13 21 22 56 25 26 6 7 31 8 32 33 9 34 35 10 36 37 10 38 39 40 41 14 15 42 43 44 45 46 47 16 48 17 49 18 50 18 51 19 20 52 53 21 54 55 23 25 24 57 26 27 58 28 29 59 30 60 30 61 62 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 1 1 1 1 1 1 2 1 1 1 1 2 1 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 57 58 59 60 61 62 7.2641 12.4603 6.3981 4.666 13.3263 14.1923 13.3263 15.0583 14.1923 15.0583 11.5942 12.9603 11.9603 11.5942 10.7282 10.7282 9.8622 9.8622 8.9962 8.1301 7.2641 5.5321 4.666 3.8 5.5321 3.8 2.9061 2.9061 2 2 12.7894 13.7938 14.5908 13.1142 12.7157 15.2704 15.6689 14.5908 13.7938 15.6689 15.2704 12.4233 13.2703 13.4972 12.4972 11.6503 11.4233 12.1312 10.7282 10.7282 9.3252 8.5976 9.3947 8.5287 7.7316 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 -0.7327 0.7673 -1.2327 0.2673 -0.7327 -1.2327 -0.7327 -1.2327 -1.2327 -0.7327 -1.2327 -2.2327 -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 -1.0427 1.3873 -1.8527 0.5773 -1.7076 -1.7076 -0.2577 -0.2577 -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 22 22 23 24 24 26 27 28 29 25 26 14 15 16 17 18 18 23 25 24 26 27 28 29 30 30 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 549 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C28C19E043EC0F3C81000A8033577540082802031122008D8213874980860F2C09191942008609400C8C8071888808E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[3-oxo-3-(3-quinolylamino)propyl]phenyl]ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[3-oxo-3-(3-quinolinylamino)propyl]phenyl]ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[3-oxo-3-(quinolin-3-ylamino)propyl]phenyl]azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[3-oxo-3-(quinolin-3-ylamino)propyl]phenyl]azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-dimethyl-[4-[3-oxidanylidene-3-(quinolin-3-ylamino)propyl]phenyl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-[4-[3-keto-3-(3-quinolylamino)propyl]phenyl]-dimethyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H31N3O/c1-29(2,23-9-4-3-5-10-23)24-15-12-20(13-16-24)14-17-26(30)28-22-18-21-8-6-7-11-25(21)27-19-22/h6-8,11-13,15-16,18-19,23H,3-5,9-10,14,17H2,1-2H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CUBYYLKVUBGCFK-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.254537653 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H32N3O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C1CCCCC1)C2=CC=C(C=C2)CCC(=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)CCC(=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 2021.05.07 402.254537653 30 0 0 0 0 0 0 0 1 -1