C124H195N24O2S+ — CID 159015708
4-tert-butyl-3-methyl-1,2-dihydroimidazole;2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole (PubChem CID 159015708) has the molecular formula C124H195N24O2S+ and a molecular weight of 2086.16 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-1,2-dihydroimidazole;2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole.
| Compound Name | 4-tert-butyl-3-methyl-1,2-dihydroimidazole;2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole |
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| PubChem CID | 159015708 |
| Molecular Formula | C124H195N24O2S+ |
| Molecular Weight | 2086.16 g/mol |
| Exact Mass | 2084.56 |
| IUPAC Name | 4-tert-butyl-3-methyl-1,2-dihydroimidazole;2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole |
| SMILES | CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1cccc[n+]1[O-].CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CN1CNC=C1C(C)(C)C.C[N+]1=CCN=C1C(C)(C)C.Cc1cccc(C(C)(C)C)n1.Cc1ccncc1C(C)(C)C.Cn1cc(C(C)(C)C)nn1.Cn1nc(C(C)(C)C)c2ccccc21 |
| InChI | InChI=1S/C13H20N2O.C12H16N2.2C10H15N.C9H13NO.C9H13N.C8H16N2.C8H15N2.3C8H12N2.C7H13N3.C7H12N2.C7H11NS/c1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-8-5-6-11-7-9(8)10(2,3)4;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10(8)11;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-9-6-10(7)4;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h4-5,10H,6-9H2,1-3H3;5-8H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5,9H,6H2,1-4H3;6H,5H2,1-4H3;3*4-6H,1-3H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3/q;;;;;;;+1;;;;;; |
| InChIKey | SWSLXOZJHWTYOT-UHFFFAOYSA-N |
| XLogP | 27.56 |
| TPSA | 289.05 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2086.16 |
| LogP ≤ 5 | 27.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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