About 1,2,5-trimethylpiperidin-1-ium-4-one
1,2,5-trimethylpiperidin-1-ium-4-one (PubChem CID 3417978) has the molecular formula C8H16NO+
and a molecular weight of 142.22 g/mol. Its IUPAC name is 1,2,5-trimethylpiperidin-1-ium-4-one.
Molecular Properties
| Compound Name | 1,2,5-trimethylpiperidin-1-ium-4-one |
|---|
| PubChem CID | 3417978 |
|---|
| Molecular Formula | C8H16NO+ |
|---|
| Molecular Weight | 142.22 g/mol |
|---|
| Exact Mass | 142.12 |
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| IUPAC Name | 1,2,5-trimethylpiperidin-1-ium-4-one |
|---|
| SMILES | CC1C[NH+](C)C(C)CC1=O |
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| InChI | InChI=1S/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3/p+1 |
|---|
| InChIKey | VQHHMWWQNKUPKH-UHFFFAOYSA-O |
|---|
| XLogP | -0.50 |
|---|
| TPSA | 21.51 Ų |
|---|
| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 142.22 |
| LogP ≤ 5 | -0.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of 1,2,5-trimethylpiperidin-1-ium-4-one?
The IUPAC name of 1,2,5-trimethylpiperidin-1-ium-4-one (CID 3417978) is 1,2,5-trimethylpiperidin-1-ium-4-one.
What is the SMILES notation for 1,2,5-trimethylpiperidin-1-ium-4-one?
The canonical SMILES for 1,2,5-trimethylpiperidin-1-ium-4-one is CC1C[NH+](C)C(C)CC1=O.
What is the InChIKey of 1,2,5-trimethylpiperidin-1-ium-4-one?
The InChIKey is VQHHMWWQNKUPKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3/p+1.
What are the key properties of 1,2,5-trimethylpiperidin-1-ium-4-one?
1,2,5-trimethylpiperidin-1-ium-4-one has a molecular weight of 142.22 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylpiperidin-1-ium-4-one is sourced from PubChem (CID 3417978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).