C134H150F4N8O6 — CID 161034918
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide (PubChem CID 161034918) has the molecular formula C134H150F4N8O6 and a molecular weight of 2044.72 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide.
| Compound Name | 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide |
|---|---|
| PubChem CID | 161034918 |
| Molecular Formula | C134H150F4N8O6 |
| Molecular Weight | 2044.72 g/mol |
| Exact Mass | 2043.16 |
| IUPAC Name | 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide |
| SMILES | CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5C(F)(F)F)cc(C)[nH+]c4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCc3ccc(C)cc3)cc2)CC1.[OH-] |
| InChI | InChI=1S/C35H40N2O.C34H38N2O.C33H40N2O2.C32H30F4N2O.H2O/c1-3-26-12-14-28(15-13-26)29-16-18-30(19-17-29)31-20-21-32-33(23-25(2)37-34(32)24-31)35(38)36-22-8-7-11-27-9-5-4-6-10-27;1-3-25-11-13-27(14-12-25)28-15-17-29(18-16-28)30-19-20-31-32(22-24(2)36-33(31)23-30)34(37)35-21-7-10-26-8-5-4-6-9-26;1-4-25-9-11-27(12-10-25)28-13-15-29(16-14-28)30-17-18-31-32(21-30)37-24(3)22-35(31)33(36)34-20-19-26-7-5-23(2)6-8-26;1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-26-27(16-19(2)37-30(26)17-24)31(39)38-29-15-13-25(33)18-28(29)32(34,35)36;/h4-6,9-10,16-21,23-24,26,28H,3,7-8,11-15,22H2,1-2H3,(H,36,38);4-6,8-9,15-20,22-23,25,27H,3,7,10-14,21H2,1-2H3,(H,35,37);5-8,13-18,21,24-25,27H,4,9-12,19-20,22H2,1-3H3,(H,34,36);8-18,20-21H,3-7H2,1-2H3,(H,38,39);1H2 |
| InChIKey | IXOVVJNIHCOTGB-UHFFFAOYSA-N |
| XLogP | 33.34 |
| TPSA | 198.79 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 152 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2044.72 |
| LogP ≤ 5 | 33.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|