About N,4,4-trimethylpiperazin-4-ium-1-carboxamide
N,4,4-trimethylpiperazin-4-ium-1-carboxamide (PubChem CID 20728475) has the molecular formula C8H18N3O+
and a molecular weight of 172.25 g/mol. Its IUPAC name is N,4,4-trimethylpiperazin-4-ium-1-carboxamide.
Molecular Properties
| Compound Name | N,4,4-trimethylpiperazin-4-ium-1-carboxamide |
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| PubChem CID | 20728475 |
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| Molecular Formula | C8H18N3O+ |
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| Molecular Weight | 172.25 g/mol |
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| Exact Mass | 172.14 |
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| IUPAC Name | N,4,4-trimethylpiperazin-4-ium-1-carboxamide |
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| SMILES | CNC(=O)N1CC[N+](C)(C)CC1 |
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| InChI | InChI=1S/C8H17N3O/c1-9-8(12)10-4-6-11(2,3)7-5-10/h4-7H2,1-3H3/p+1 |
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| InChIKey | DEKGDMAUUJVQQZ-UHFFFAOYSA-O |
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| XLogP | -0.28 |
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| TPSA | 32.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 172.25 |
| LogP ≤ 5 | -0.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,4,4-trimethylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N,4,4-trimethylpiperazin-4-ium-1-carboxamide (CID 20728475) is N,4,4-trimethylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N,4,4-trimethylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N,4,4-trimethylpiperazin-4-ium-1-carboxamide is CNC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of N,4,4-trimethylpiperazin-4-ium-1-carboxamide?
The InChIKey is DEKGDMAUUJVQQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O/c1-9-8(12)10-4-6-11(2,3)7-5-10/h4-7H2,1-3H3/p+1.
What are the key properties of N,4,4-trimethylpiperazin-4-ium-1-carboxamide?
N,4,4-trimethylpiperazin-4-ium-1-carboxamide has a molecular weight of 172.25 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,4-trimethylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 20728475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).