About ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 163815849) has the molecular formula C140H259N16O2S2+
and a molecular weight of 2262.86 g/mol. Its IUPAC name is ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
Molecular Properties
| Compound Name | ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene |
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| PubChem CID | 163815849 |
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| Molecular Formula | C140H259N16O2S2+ |
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| Molecular Weight | 2262.86 g/mol |
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| Exact Mass | 2261.01 |
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| IUPAC Name | ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene |
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| SMILES | C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1c[n+](C)c[nH]1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1ncccn1.CC(C)c1nccn1C.CC(C)n1cccc1.CC(C)n1ccnc1 |
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| InChI | InChI=1S/2C8H13N.3C8H11N.2C7H12N2.2C7H10N2.C7H11N.2C7H10O.2C7H10S.C6H10N2.15C2H6.CH4/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;15*1-2;/h2*4-7H,1-3H3;3*3-7H,1-2H3;2*4-6H,1-3H3;2*3-6H,1-2H3;3-7H,1-2H3;5*3-6H,1-2H3;15*1-2H3;1H4/p+1 |
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| InChIKey | MFVOCIVBKBYTQN-UHFFFAOYSA-O |
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| XLogP | 46.73 |
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| TPSA | 186.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 160 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2262.86 |
| LogP ≤ 5 | 46.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 163815849) is ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1c[n+](C)c[nH]1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1ncccn1.CC(C)c1nccn1C.CC(C)n1cccc1.CC(C)n1ccnc1.
What is the InChIKey of ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is MFVOCIVBKBYTQN-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H13N.3C8H11N.2C7H12N2.2C7H10N2.C7H11N.2C7H10O.2C7H10S.C6H10N2.15C2H6.CH4/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;15*1-2;/h2*4-7H,1-3H3;3*3-7H,1-2H3;2*4-6H,1-3H3;2*3-6H,1-2H3;3-7H,1-2H3;5*3-6H,1-2H3;15*1-2H3;1H4/p+1.
What are the key properties of ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 2262.86 g/mol, XLogP of 46.73, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-methyl-2-propan-2-ylimidazole;3-methyl-5-propan-2-yl-1H-imidazol-3-ium;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 163815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).