About trimethyl(3-methylbut-2-enyl)azanium chloride
trimethyl(3-methylbut-2-enyl)azanium chloride (PubChem CID 12545394) has the molecular formula C8H18ClN
and a molecular weight of 163.69 g/mol. Its IUPAC name is trimethyl(3-methylbut-2-enyl)azanium chloride.
Molecular Properties
| Compound Name | trimethyl(3-methylbut-2-enyl)azanium chloride |
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| PubChem CID | 12545394 |
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| Molecular Formula | C8H18ClN |
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| Molecular Weight | 163.69 g/mol |
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| Exact Mass | 163.11 |
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| IUPAC Name | trimethyl(3-methylbut-2-enyl)azanium chloride |
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| SMILES | CC(C)=CC[N+](C)(C)C.[Cl-] |
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| InChI | InChI=1S/C8H18N.ClH/c1-8(2)6-7-9(3,4)5;/h6H,7H2,1-5H3;1H/q+1;/p-1 |
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| InChIKey | QIMTYSJZWOJIDZ-UHFFFAOYSA-M |
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| XLogP | -1.34 |
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| TPSA | 0.00 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 | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 163.69 |
| LogP ≤ 5 | -1.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl(3-methylbut-2-enyl)azanium chloride?
The IUPAC name of trimethyl(3-methylbut-2-enyl)azanium chloride (CID 12545394) is trimethyl(3-methylbut-2-enyl)azanium chloride.
What is the SMILES notation for trimethyl(3-methylbut-2-enyl)azanium chloride?
The canonical SMILES for trimethyl(3-methylbut-2-enyl)azanium chloride is CC(C)=CC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(3-methylbut-2-enyl)azanium chloride?
The InChIKey is QIMTYSJZWOJIDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.ClH/c1-8(2)6-7-9(3,4)5;/h6H,7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-methylbut-2-enyl)azanium chloride?
trimethyl(3-methylbut-2-enyl)azanium chloride has a molecular weight of 163.69 g/mol, XLogP of -1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-methylbut-2-enyl)azanium chloride is sourced from PubChem (CID 12545394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).