About N-butylacetonitrilium
N-butylacetonitrilium (PubChem CID 23189994) has the molecular formula C6H12N+
and a molecular weight of 98.17 g/mol. Its IUPAC name is N-butylacetonitrilium.
Molecular Properties
| Compound Name | N-butylacetonitrilium |
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| PubChem CID | 23189994 |
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| Molecular Formula | C6H12N+ |
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| Molecular Weight | 98.17 g/mol |
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| Exact Mass | 98.10 |
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| IUPAC Name | N-butylacetonitrilium |
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| SMILES | CC#[N+]CCCC |
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| InChI | InChI=1S/C6H12N/c1-3-5-6-7-4-2/h3,5-6H2,1-2H3/q+1 |
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| InChIKey | HNLFRBWJYNSJSD-UHFFFAOYSA-N |
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| XLogP | 2.14 |
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| TPSA | 4.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 98.17 |
| LogP ≤ 5 | 2.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-butylacetonitrilium?
The IUPAC name of N-butylacetonitrilium (CID 23189994) is N-butylacetonitrilium.
What is the SMILES notation for N-butylacetonitrilium?
The canonical SMILES for N-butylacetonitrilium is CC#[N+]CCCC.
What is the InChIKey of N-butylacetonitrilium?
The InChIKey is HNLFRBWJYNSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-3-5-6-7-4-2/h3,5-6H2,1-2H3/q+1.
What are the key properties of N-butylacetonitrilium?
N-butylacetonitrilium has a molecular weight of 98.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylacetonitrilium is sourced from PubChem (CID 23189994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).