C118H143Cl2LiN18O41 — CID 158126654
lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azanidacyclobutan-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;(2,5-dioxopyrrolidin-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate;1-hydroxypyrrolidine-2,5-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]-N-pentylacetamide;pentan-1-amine;hydrochloride (PubChem CID 158126654) has the molecular formula C118H143Cl2LiN18O41 and a molecular weight of 2547.37 g/mol. Its IUPAC name is lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azanidacyclobutan-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;(2,5-dioxopyrrolidin-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate;1-hydroxypyrrolidine-2,5-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]-N-pentylacetamide;pentan-1-amine;hydrochloride.
| Compound Name | lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azanidacyclobutan-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;(2,5-dioxopyrrolidin-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate;1-hydroxypyrrolidine-2,5-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]-N-pentylacetamide;pentan-1-amine;hydrochloride |
|---|---|
| PubChem CID | 158126654 |
| Molecular Formula | C118H143Cl2LiN18O41 |
| Molecular Weight | 2547.37 g/mol |
| Exact Mass | 2544.92 |
| IUPAC Name | lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azanidacyclobutan-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;(2,5-dioxopyrrolidin-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate;1-hydroxypyrrolidine-2,5-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]-N-pentylacetamide;pentan-1-amine;hydrochloride |
| SMILES | CCCCCN.CCCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.Cl.Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(COCC(=O)ON1C(=O)CCC1=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(Cl)CCc1ccc([N+](=O)[O-])cc1.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C(O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C1CCC(=O)N1O.O=C1CCN1.O=C1CC[N-]1.O=C1COCC(=O)O1.[Li+] |
| InChI | InChI=1S/C21H29N3O5.C20H21N3O8.C16H18N2O6.C12H12N2O4.C12H14N2O2.C9H8ClNO3.C9H9NO4.C5H13N.C4H5NO3.C4H4O4.2C3H5NO.ClH.Li/c1-2-3-4-12-22-18(25)14-29-15-19(26)23-17-8-5-16(6-9-17)7-10-20(27)24-13-11-21(24)28;24-15(11-30-12-20(29)31-23-18(27)7-8-19(23)28)21-14-4-1-13(2-5-14)3-6-16(25)22-10-9-17(22)26;19-13(9-24-10-16(22)23)17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-15(18)21;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;1-2-3-4-5-6;6-3-1-2-4(7)5(3)8;5-3-1-7-2-4(6)8-3;2*5-3-1-2-4-3;;/h5-6,8-9H,2-4,7,10-15H2,1H3,(H,22,25)(H,23,26);1-2,4-5H,3,6-12H2,(H,21,24);1-2,4-5H,3,6-10H2,(H,17,19)(H,22,23);1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2;1-2,4-5H,3,6H2,(H,11,12);2-6H2,1H3;8H,1-2H2;1-2H2;2*1-2H2,(H,4,5);1H;/q;;;;;;;;;;;;;+1/p-1 |
| InChIKey | SBVCXKHBBCNKSA-UHFFFAOYSA-M |
| XLogP | 5.12 |
| TPSA | 838.28 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2547.37 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|