3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine
C67H108N11OS+ — CID 157090308
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine
SMILESCC(C)CCn1cccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1ccncc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.CC(C)Cc1cs[n+](C)n1.Cc1noc(C)c1CC(C)C
InChIInChI=1S/C9H15NO.C9H13N.C9H15N.2C9H13N.C8H14N2.C7H13N2S.C7H12N2/c1-6(2)5-9-7(3)10-11-8(9)4;1-8(2)7-9-3-5-10-6-4-9;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)4-7-5-10-9(3)8-7;1-6(2)3-7-4-8-5-9-7/h6H,5H2,1-4H3;3-6,8H,7H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;5-6H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9)/q;;;;;;+1;
InChIKeyQEKROSYTNQQPSQ-UHFFFAOYSA-N
MW1115.74 g/mol
LogP16.26
Rot. Bonds17
About 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine
3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine (PubChem CID 157090308) has the molecular formula C67H108N11OS+ and a molecular weight of 1115.74 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine.
Molecular Properties
| Compound Name | 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine |
|---|---|
| PubChem CID | 157090308 |
| Molecular Formula | C67H108N11OS+ |
| Molecular Weight | 1115.74 g/mol |
| Exact Mass | 1114.85 |
| IUPAC Name | 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine |
| SMILES | CC(C)CCn1cccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1ccncc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.CC(C)Cc1cs[n+](C)n1.Cc1noc(C)c1CC(C)C |
| InChI | InChI=1S/C9H15NO.C9H13N.C9H15N.2C9H13N.C8H14N2.C7H13N2S.C7H12N2/c1-6(2)5-9-7(3)10-11-8(9)4;1-8(2)7-9-3-5-10-6-4-9;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)4-7-5-10-9(3)8-7;1-6(2)3-7-4-8-5-9-7/h6H,5H2,1-4H3;3-6,8H,7H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;5-6H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9)/q;;;;;;+1; |
| InChIKey | QEKROSYTNQQPSQ-UHFFFAOYSA-N |
| XLogP | 16.26 |
| TPSA | 132.90 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1115.74 |
| LogP ≤ 5 | 16.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine?
The IUPAC name of 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine (CID 157090308) is 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine.
What is the SMILES notation for 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine?
The canonical SMILES for 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine is CC(C)CCn1cccc1.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)Cc1ccncc1.CC(C)Cc1cn(C)cn1.CC(C)Cc1cnc[nH]1.CC(C)Cc1cs[n+](C)n1.Cc1noc(C)c1CC(C)C.
What is the InChIKey of 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine?
The InChIKey is QEKROSYTNQQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C9H13N.C9H15N.2C9H13N.C8H14N2.C7H13N2S.C7H12N2/c1-6(2)5-9-7(3)10-11-8(9)4;1-8(2)7-9-3-5-10-6-4-9;1-9(2)5-8-10-6-3-4-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8-5-10(3)6-9-8;1-6(2)4-7-5-10-9(3)8-7;1-6(2)3-7-4-8-5-9-7/h6H,5H2,1-4H3;3-6,8H,7H2,1-2H3;3-4,6-7,9H,5,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;5-7H,4H2,1-3H3;5-6H,4H2,1-3H3;4-6H,3H2,1-2H3,(H,8,9)/q;;;;;;+1;.
What are the key properties of 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine?
3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine has a molecular weight of 1115.74 g/mol, XLogP of 16.26, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine is sourced from PubChem (CID 157090308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157090308 — identifiers, structure, computed properties (public domain)
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