C133H245FN16O6S — CID 158334308
butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;propane;1-propylpyrazole;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one (PubChem CID 158334308) has the molecular formula C133H245FN16O6S and a molecular weight of 2215.59 g/mol. Its IUPAC name is butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;propane;1-propylpyrazole;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one.
| Compound Name | butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;propane;1-propylpyrazole;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one |
|---|---|
| PubChem CID | 158334308 |
| Molecular Formula | C133H245FN16O6S |
| Molecular Weight | 2215.59 g/mol |
| Exact Mass | 2213.91 |
| IUPAC Name | butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;propane;1-propylpyrazole;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one |
| SMILES | C.CC.CC1CCOCC1.CCC.CCC1CC1.CCC1CCCC1.CCCC.CCCC.CCCC(C)=O.CCCC1(C)CCC1.CCCN1CC(C)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCS(C)(=O)=O.CCCn1cccc1.CCCn1cccn1.CCc1ccccc1.CCc1cccnc1.CCc1ccncc1.CCc1ccoc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1 |
| InChI | InChI=1S/C8H16.C8H10.C7H14FN.C7H13NO.2C7H9N.C7H15N.C7H11N.C7H14.3C6H10N2.C6H12O.C6H8O.2C5H8N2.C5H10O.C5H10.C4H10O2S.2C4H10.C3H8.C2H6.CH4/c1-3-5-8(2)6-4-7-8;1-2-8-6-4-3-5-7-8;1-3-4-9-5-7(2,8)6-9;1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;2*1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-2-5-8-6-3-4-7-8;1-6-2-4-7-5-3-6;1-2-6-3-4-7-5-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-3-4-5(2)6;1-2-5-3-4-5;1-3-4-7(2,5)6;2*1-3-4-2;1-3-2;1-2;/h3-7H2,1-2H3;3-7H,2H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2*3-6H,2H2,1H3;2-7H2,1H3;3-4,6-7H,2,5H2,1H3;7H,2-6H2,1H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;6H,2-5H2,1H3;3-5H,2H2,1H3;2*3-4H,2H2,1H3,(H,6,7);3-4H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4 |
| InChIKey | GQJUUCRGPJABDM-UHFFFAOYSA-N |
| XLogP | 35.74 |
| TPSA | 241.90 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 157 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2215.59 |
| LogP ≤ 5 | 35.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |