About tert-butyl-methyl-prop-2-enyl-propylazanium
tert-butyl-methyl-prop-2-enyl-propylazanium (PubChem CID 175239273) has the molecular formula C11H24N+
and a molecular weight of 170.32 g/mol. Its IUPAC name is tert-butyl-methyl-prop-2-enyl-propylazanium.
Molecular Properties
| Compound Name | tert-butyl-methyl-prop-2-enyl-propylazanium |
|---|
| PubChem CID | 175239273 |
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| Molecular Formula | C11H24N+ |
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| Molecular Weight | 170.32 g/mol |
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| Exact Mass | 170.19 |
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| IUPAC Name | tert-butyl-methyl-prop-2-enyl-propylazanium |
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| SMILES | C=CC[N+](C)(CCC)C(C)(C)C |
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| InChI | InChI=1S/C11H24N/c1-7-9-12(6,10-8-2)11(3,4)5/h7H,1,8-10H2,2-6H3/q+1 |
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| InChIKey | HEXVZNJGNOXTQE-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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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 | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 170.32 |
| LogP ≤ 5 | 2.83 |
| 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 tert-butyl-methyl-prop-2-enyl-propylazanium?
The IUPAC name of tert-butyl-methyl-prop-2-enyl-propylazanium (CID 175239273) is tert-butyl-methyl-prop-2-enyl-propylazanium.
What is the SMILES notation for tert-butyl-methyl-prop-2-enyl-propylazanium?
The canonical SMILES for tert-butyl-methyl-prop-2-enyl-propylazanium is C=CC[N+](C)(CCC)C(C)(C)C.
What is the InChIKey of tert-butyl-methyl-prop-2-enyl-propylazanium?
The InChIKey is HEXVZNJGNOXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N/c1-7-9-12(6,10-8-2)11(3,4)5/h7H,1,8-10H2,2-6H3/q+1.
What are the key properties of tert-butyl-methyl-prop-2-enyl-propylazanium?
tert-butyl-methyl-prop-2-enyl-propylazanium has a molecular weight of 170.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-prop-2-enyl-propylazanium is sourced from PubChem (CID 175239273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).