(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium

C6H12N+ — CID 163467868

IUPAC(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium
SMILESC=C[N+]1(C)C[C@@H]1C
InChIInChI=1S/C6H12N/c1-4-7(3)5-6(7)2/h4,6H,1,5H2,2-3H3/q+1/t6-,7?/m0/s1
InChIKeyMPOXLSIOAXDOPQ-PKPIPKONSA-N
MW98.17 g/mol
LogP0.98
Rot. Bonds1

About (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium

(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium (PubChem CID 163467868) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium.

Molecular Properties

Compound Name(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium
PubChem CID163467868
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium
SMILESC=C[N+]1(C)C[C@@H]1C
InChIInChI=1S/C6H12N/c1-4-7(3)5-6(7)2/h4,6H,1,5H2,2-3H3/q+1/t6-,7?/m0/s1
InChIKeyMPOXLSIOAXDOPQ-PKPIPKONSA-N
XLogP0.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium?
The IUPAC name of (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium (CID 163467868) is (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium.
What is the SMILES notation for (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium?
The canonical SMILES for (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium is C=C[N+]1(C)C[C@@H]1C.
What is the InChIKey of (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium?
The InChIKey is MPOXLSIOAXDOPQ-PKPIPKONSA-N. The full InChI is InChI=1S/C6H12N/c1-4-7(3)5-6(7)2/h4,6H,1,5H2,2-3H3/q+1/t6-,7?/m0/s1.
What are the key properties of (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium?
(2S)-1-ethenyl-1,2-dimethylaziridin-1-ium has a molecular weight of 98.17 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethenyl-1,2-dimethylaziridin-1-ium is sourced from PubChem (CID 163467868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).