C147H236N20O9S2+12 — CID 159201415
1-tert-butyl-N,N-dimethylpyridin-1-ium-4-amine;1-tert-butyl-3-methylimidazol-3-ium;1-tert-butyl-4-methylpyridin-1-ium;1-tert-butyl-4-propan-2-ylpyridin-1-ium;2-(1-tert-butylpyridin-1-ium-3-yl)ethanesulfonate;2-[(1-tert-butylpyridin-1-ium-4-yl)-methylamino]ethanol;3-(1-tert-butylpyridin-1-ium-4-yl)propan-1-ol;1-tert-butyl-4-pyrrolidin-1-ylpyridin-1-ium;1-tert-butylquinolin-1-ium;1,4-ditert-butylpyridin-1-ium;hydroxy-(1-propan-2-ylpyridin-1-ium-2-yl)methanesulfonate;4-methyl-1-propan-2-ylpyrimidin-1-ium;1-propan-2-ylpyrazin-1-ium;1-propan-2-ylpyridin-1-ium (PubChem CID 159201415) has the molecular formula C147H236N20O9S2+12 and a molecular weight of 2491.77 g/mol. Its IUPAC name is 1-tert-butyl-N,N-dimethylpyridin-1-ium-4-amine;1-tert-butyl-3-methylimidazol-3-ium;1-tert-butyl-4-methylpyridin-1-ium;1-tert-butyl-4-propan-2-ylpyridin-1-ium;2-(1-tert-butylpyridin-1-ium-3-yl)ethanesulfonate;2-[(1-tert-butylpyridin-1-ium-4-yl)-methylamino]ethanol;3-(1-tert-butylpyridin-1-ium-4-yl)propan-1-ol;1-tert-butyl-4-pyrrolidin-1-ylpyridin-1-ium;1-tert-butylquinolin-1-ium;1,4-ditert-butylpyridin-1-ium;hydroxy-(1-propan-2-ylpyridin-1-ium-2-yl)methanesulfonate;4-methyl-1-propan-2-ylpyrimidin-1-ium;1-propan-2-ylpyrazin-1-ium;1-propan-2-ylpyridin-1-ium.
| Compound Name | 1-tert-butyl-N,N-dimethylpyridin-1-ium-4-amine;1-tert-butyl-3-methylimidazol-3-ium;1-tert-butyl-4-methylpyridin-1-ium;1-tert-butyl-4-propan-2-ylpyridin-1-ium;2-(1-tert-butylpyridin-1-ium-3-yl)ethanesulfonate;2-[(1-tert-butylpyridin-1-ium-4-yl)-methylamino]ethanol;3-(1-tert-butylpyridin-1-ium-4-yl)propan-1-ol;1-tert-butyl-4-pyrrolidin-1-ylpyridin-1-ium;1-tert-butylquinolin-1-ium;1,4-ditert-butylpyridin-1-ium;hydroxy-(1-propan-2-ylpyridin-1-ium-2-yl)methanesulfonate;4-methyl-1-propan-2-ylpyrimidin-1-ium;1-propan-2-ylpyrazin-1-ium;1-propan-2-ylpyridin-1-ium |
|---|---|
| PubChem CID | 159201415 |
| Molecular Formula | C147H236N20O9S2+12 |
| Molecular Weight | 2491.77 g/mol |
| Exact Mass | 2489.80 |
| IUPAC Name | 1-tert-butyl-N,N-dimethylpyridin-1-ium-4-amine;1-tert-butyl-3-methylimidazol-3-ium;1-tert-butyl-4-methylpyridin-1-ium;1-tert-butyl-4-propan-2-ylpyridin-1-ium;2-(1-tert-butylpyridin-1-ium-3-yl)ethanesulfonate;2-[(1-tert-butylpyridin-1-ium-4-yl)-methylamino]ethanol;3-(1-tert-butylpyridin-1-ium-4-yl)propan-1-ol;1-tert-butyl-4-pyrrolidin-1-ylpyridin-1-ium;1-tert-butylquinolin-1-ium;1,4-ditert-butylpyridin-1-ium;hydroxy-(1-propan-2-ylpyridin-1-ium-2-yl)methanesulfonate;4-methyl-1-propan-2-ylpyrimidin-1-ium;1-propan-2-ylpyrazin-1-ium;1-propan-2-ylpyridin-1-ium |
| SMILES | CC(C)(C)[n+]1ccc(CCCO)cc1.CC(C)(C)[n+]1ccc(N2CCCC2)cc1.CC(C)(C)[n+]1cccc(CCS(=O)(=O)[O-])c1.CC(C)(C)[n+]1cccc2ccccc21.CC(C)(C)c1cc[n+](C(C)(C)C)cc1.CC(C)[n+]1ccccc1.CC(C)[n+]1ccccc1C(O)S(=O)(=O)[O-].CC(C)[n+]1ccncc1.CC(C)c1cc[n+](C(C)(C)C)cc1.CN(C)c1cc[n+](C(C)(C)C)cc1.CN(CCO)c1cc[n+](C(C)(C)C)cc1.C[n+]1ccn(C(C)(C)C)c1.Cc1cc[n+](C(C)(C)C)cc1.Cc1cc[n+](C(C)C)cn1 |
| InChI | InChI=1S/C13H21N2.C13H16N.C13H22N.C12H21N2O.C12H20NO.C12H20N.C11H19N2.C11H17NO3S.C10H16N.C9H13NO4S.C8H15N2.C8H13N2.C8H12N.C7H11N2/c1-13(2,3)15-10-6-12(7-11-15)14-8-4-5-9-14;1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)14-7-5-11(6-8-14)13(4)9-10-15;1-12(2,3)13-8-6-11(7-9-13)5-4-10-14;1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-11(2,3)13-8-6-10(7-9-13)12(4)5;1-11(2,3)12-7-4-5-10(9-12)6-8-16(13,14)15;1-9-5-7-11(8-6-9)10(2,3)4;1-7(2)10-6-4-3-5-8(10)9(11)15(12,13)14;1-8(2,3)10-6-5-9(4)7-10;1-7(2)10-5-4-8(3)9-6-10;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9/h6-7,10-11H,4-5,8-9H2,1-3H3;4-10H,1-3H3;7-10H,1-6H3;5-8,15H,9-10H2,1-4H3;6-9,14H,4-5,10H2,1-3H3;6-10H,1-5H3;6-9H,1-5H3;4-5,7,9H,6,8H2,1-3H3;5-8H,1-4H3;3-7,9,11H,1-2H3;5-7H,1-4H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3/q7*+1;;+1;;4*+1 |
| InChIKey | KPIMSDLURPPLHS-UHFFFAOYSA-N |
| XLogP | 23.47 |
| TPSA | 269.84 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 178 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2491.77 |
| LogP ≤ 5 | 23.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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