About [(E)-hex-2-enyl]-trimethylazanium bromide
[(E)-hex-2-enyl]-trimethylazanium bromide (PubChem CID 19848192) has the molecular formula C9H20BrN
and a molecular weight of 222.17 g/mol. Its IUPAC name is [(E)-hex-2-enyl]-trimethylazanium bromide.
Molecular Properties
| Compound Name | [(E)-hex-2-enyl]-trimethylazanium bromide |
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| PubChem CID | 19848192 |
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| Molecular Formula | C9H20BrN |
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| Molecular Weight | 222.17 g/mol |
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| Exact Mass | 221.08 |
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| IUPAC Name | [(E)-hex-2-enyl]-trimethylazanium bromide |
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| SMILES | CCC/C=C/C[N+](C)(C)C.[Br-] |
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| InChI | InChI=1S/C9H20N.BrH/c1-5-6-7-8-9-10(2,3)4;/h7-8H,5-6,9H2,1-4H3;1H/q+1;/p-1/b8-7+; |
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| InChIKey | MRSZQMNRZYUYPZ-USRGLUTNSA-M |
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| XLogP | -0.95 |
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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 | 4 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 222.17 |
| LogP ≤ 5 | -0.95 |
| 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 [(E)-hex-2-enyl]-trimethylazanium bromide?
The IUPAC name of [(E)-hex-2-enyl]-trimethylazanium bromide (CID 19848192) is [(E)-hex-2-enyl]-trimethylazanium bromide.
What is the SMILES notation for [(E)-hex-2-enyl]-trimethylazanium bromide?
The canonical SMILES for [(E)-hex-2-enyl]-trimethylazanium bromide is CCC/C=C/C[N+](C)(C)C.[Br-].
What is the InChIKey of [(E)-hex-2-enyl]-trimethylazanium bromide?
The InChIKey is MRSZQMNRZYUYPZ-USRGLUTNSA-M. The full InChI is InChI=1S/C9H20N.BrH/c1-5-6-7-8-9-10(2,3)4;/h7-8H,5-6,9H2,1-4H3;1H/q+1;/p-1/b8-7+;.
What are the key properties of [(E)-hex-2-enyl]-trimethylazanium bromide?
[(E)-hex-2-enyl]-trimethylazanium bromide has a molecular weight of 222.17 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enyl]-trimethylazanium bromide is sourced from PubChem (CID 19848192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).