C200H252Cl2F3N41O21 — CID 157326162
2-chloropyridine;4-chloropyridine;N,N-dimethyl-2-pyridin-2-yloxyethanamine;bis(2-ethoxypyridine);2-(2-methoxyethoxy)pyridine;4-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;1-methyl-4-(2-pyridin-2-yloxyethyl)piperazine;1-methyl-4-pyridin-2-ylpiperazine;4-methylpyrimidine;2-piperidin-1-ylpyridine;2-propan-2-yloxypyridine;pyrazine;tris(pyridine);pyridine-2-carbonitrile;4-pyridin-2-ylmorpholine;4-pyridin-4-ylmorpholine;2-pyridin-2-yloxyacetic acid;2-pyridin-2-yloxyethanol;4-(2-pyridin-2-yloxyethyl)morpholine;2-(2-pyrrolidin-1-ylethoxy)pyridine;2-pyrrolidin-1-ylpyridine;4-(trifluoromethyl)pyridine (PubChem CID 157326162) has the molecular formula C200H252Cl2F3N41O21 and a molecular weight of 3694.38 g/mol. Its IUPAC name is 2-chloropyridine;4-chloropyridine;N,N-dimethyl-2-pyridin-2-yloxyethanamine;bis(2-ethoxypyridine);2-(2-methoxyethoxy)pyridine;4-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;1-methyl-4-(2-pyridin-2-yloxyethyl)piperazine;1-methyl-4-pyridin-2-ylpiperazine;4-methylpyrimidine;2-piperidin-1-ylpyridine;2-propan-2-yloxypyridine;pyrazine;tris(pyridine);pyridine-2-carbonitrile;4-pyridin-2-ylmorpholine;4-pyridin-4-ylmorpholine;2-pyridin-2-yloxyacetic acid;2-pyridin-2-yloxyethanol;4-(2-pyridin-2-yloxyethyl)morpholine;2-(2-pyrrolidin-1-ylethoxy)pyridine;2-pyrrolidin-1-ylpyridine;4-(trifluoromethyl)pyridine.
| Compound Name | 2-chloropyridine;4-chloropyridine;N,N-dimethyl-2-pyridin-2-yloxyethanamine;bis(2-ethoxypyridine);2-(2-methoxyethoxy)pyridine;4-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;1-methyl-4-(2-pyridin-2-yloxyethyl)piperazine;1-methyl-4-pyridin-2-ylpiperazine;4-methylpyrimidine;2-piperidin-1-ylpyridine;2-propan-2-yloxypyridine;pyrazine;tris(pyridine);pyridine-2-carbonitrile;4-pyridin-2-ylmorpholine;4-pyridin-4-ylmorpholine;2-pyridin-2-yloxyacetic acid;2-pyridin-2-yloxyethanol;4-(2-pyridin-2-yloxyethyl)morpholine;2-(2-pyrrolidin-1-ylethoxy)pyridine;2-pyrrolidin-1-ylpyridine;4-(trifluoromethyl)pyridine |
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| PubChem CID | 157326162 |
| Molecular Formula | C200H252Cl2F3N41O21 |
| Molecular Weight | 3694.38 g/mol |
| Exact Mass | 3690.92 |
| IUPAC Name | 2-chloropyridine;4-chloropyridine;N,N-dimethyl-2-pyridin-2-yloxyethanamine;bis(2-ethoxypyridine);2-(2-methoxyethoxy)pyridine;4-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;1-methyl-4-(2-pyridin-2-yloxyethyl)piperazine;1-methyl-4-pyridin-2-ylpiperazine;4-methylpyrimidine;2-piperidin-1-ylpyridine;2-propan-2-yloxypyridine;pyrazine;tris(pyridine);pyridine-2-carbonitrile;4-pyridin-2-ylmorpholine;4-pyridin-4-ylmorpholine;2-pyridin-2-yloxyacetic acid;2-pyridin-2-yloxyethanol;4-(2-pyridin-2-yloxyethyl)morpholine;2-(2-pyrrolidin-1-ylethoxy)pyridine;2-pyrrolidin-1-ylpyridine;4-(trifluoromethyl)pyridine |
| SMILES | CC(C)Oc1ccccn1.CCOc1ccccn1.CCOc1ccccn1.CN(C)CCOc1ccccn1.CN1CCN(CCOc2ccccn2)CC1.CN1CCN(c2ccccn2)CC1.COCCOc1ccccn1.COCCOc1ccncc1.COc1ccccn1.COc1ccncc1.Cc1ccncn1.Clc1ccccn1.Clc1ccncc1.FC(F)(F)c1ccncc1.N#Cc1ccccn1.O=C(O)COc1ccccn1.OCCOc1ccccn1.c1cc(N2CCOCC2)ccn1.c1ccc(N2CCCC2)nc1.c1ccc(N2CCCCC2)nc1.c1ccc(N2CCOCC2)nc1.c1ccc(OCCN2CCCC2)nc1.c1ccc(OCCN2CCOCC2)nc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnccn1 |
| InChI | InChI=1S/C12H19N3O.C11H16N2O2.C11H16N2O.C10H15N3.C10H14N2.2C9H12N2O.C9H14N2O.C9H12N2.2C8H11NO2.C8H11NO.C7H7NO3.C7H9NO2.2C7H9NO.C6H4F3N.C6H4N2.2C6H7NO.2C5H4ClN.C5H6N2.3C5H5N.C4H4N2/c1-14-6-8-15(9-7-14)10-11-16-12-4-2-3-5-13-12;1-2-4-12-11(3-1)15-10-7-13-5-8-14-9-6-13;1-2-6-12-11(5-1)14-10-9-13-7-3-4-8-13;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;1-4-8-12(9-5-1)10-6-2-3-7-11-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-4-10-9(3-1)11-5-7-12-8-6-11;1-11(2)7-8-12-9-5-3-4-6-10-9;1-2-6-10-9(5-1)11-7-3-4-8-11;1-10-6-7-11-8-2-4-9-5-3-8;1-10-6-7-11-8-4-2-3-5-9-8;1-7(2)10-8-5-3-4-6-9-8;9-7(10)5-11-6-3-1-2-4-8-6;9-5-6-10-7-3-1-2-4-8-7;2*1-2-9-7-5-3-4-6-8-7;7-6(8,9)5-1-3-10-4-2-5;7-5-6-3-1-2-4-8-6;1-8-6-2-4-7-5-3-6;1-8-6-4-2-3-5-7-6;6-5-1-3-7-4-2-5;6-5-3-1-2-4-7-5;1-5-2-3-6-4-7-5;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1/h2-5H,6-11H2,1H3;1-4H,5-10H2;1-2,5-6H,3-4,7-10H2;2-5H,6-9H2,1H3;2-3,6-7H,1,4-5,8-9H2;2*1-4H,5-8H2;3-6H,7-8H2,1-2H3;1-2,5-6H,3-4,7-8H2;2*2-5H,6-7H2,1H3;3-7H,1-2H3;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;2*3-6H,2H2,1H3;1-4H;1-4H;2*2-5H,1H3;2*1-4H;2-4H,1H3;3*1-5H;1-4H |
| InChIKey | JKPPLPBYGPPQJO-UHFFFAOYSA-N |
| XLogP | 31.75 |
| TPSA | 656.91 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 61 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 267 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3694.38 |
| LogP ≤ 5 | 31.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 61 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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