About (2S)-1,1,2-trimethylazetidin-1-ium
(2S)-1,1,2-trimethylazetidin-1-ium (PubChem CID 134861978) has the molecular formula C6H14N+
and a molecular weight of 100.18 g/mol. Its IUPAC name is (2S)-1,1,2-trimethylazetidin-1-ium.
Molecular Properties
| Compound Name | (2S)-1,1,2-trimethylazetidin-1-ium |
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| PubChem CID | 134861978 |
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| Molecular Formula | C6H14N+ |
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| Molecular Weight | 100.18 g/mol |
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| Exact Mass | 100.11 |
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| IUPAC Name | (2S)-1,1,2-trimethylazetidin-1-ium |
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| SMILES | C[C@H]1CC[N+]1(C)C |
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| InChI | InChI=1S/C6H14N/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/q+1/t6-/m0/s1 |
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| InChIKey | XICMRVNVBUYSFA-LURJTMIESA-N |
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| XLogP | 0.86 |
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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 | |
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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 | 100.18 |
| LogP ≤ 5 | 0.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 (2S)-1,1,2-trimethylazetidin-1-ium?
The IUPAC name of (2S)-1,1,2-trimethylazetidin-1-ium (CID 134861978) is (2S)-1,1,2-trimethylazetidin-1-ium.
What is the SMILES notation for (2S)-1,1,2-trimethylazetidin-1-ium?
The canonical SMILES for (2S)-1,1,2-trimethylazetidin-1-ium is C[C@H]1CC[N+]1(C)C.
What is the InChIKey of (2S)-1,1,2-trimethylazetidin-1-ium?
The InChIKey is XICMRVNVBUYSFA-LURJTMIESA-N. The full InChI is InChI=1S/C6H14N/c1-6-4-5-7(6,2)3/h6H,4-5H2,1-3H3/q+1/t6-/m0/s1.
What are the key properties of (2S)-1,1,2-trimethylazetidin-1-ium?
(2S)-1,1,2-trimethylazetidin-1-ium has a molecular weight of 100.18 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,2-trimethylazetidin-1-ium is sourced from PubChem (CID 134861978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).