1-benzyl-1-ethylaziridin-1-ium

C11H16N+ — CID 23618154

IUPAC1-benzyl-1-ethylaziridin-1-ium
SMILESCC[N+]1(Cc2ccccc2)CC1
InChIInChI=1S/C11H16N/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3/q+1
InChIKeyHWSCDOVULOIZCF-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.04
Rot. Bonds3

About 1-benzyl-1-ethylaziridin-1-ium

1-benzyl-1-ethylaziridin-1-ium (PubChem CID 23618154) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-benzyl-1-ethylaziridin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-ethylaziridin-1-ium
PubChem CID23618154
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name1-benzyl-1-ethylaziridin-1-ium
SMILESCC[N+]1(Cc2ccccc2)CC1
InChIInChI=1S/C11H16N/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3/q+1
InChIKeyHWSCDOVULOIZCF-UHFFFAOYSA-N
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.04
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 1-benzyl-1-ethylaziridin-1-ium?
The IUPAC name of 1-benzyl-1-ethylaziridin-1-ium (CID 23618154) is 1-benzyl-1-ethylaziridin-1-ium.
What is the SMILES notation for 1-benzyl-1-ethylaziridin-1-ium?
The canonical SMILES for 1-benzyl-1-ethylaziridin-1-ium is CC[N+]1(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-ethylaziridin-1-ium?
The InChIKey is HWSCDOVULOIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N/c1-2-12(8-9-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3/q+1.
What are the key properties of 1-benzyl-1-ethylaziridin-1-ium?
1-benzyl-1-ethylaziridin-1-ium has a molecular weight of 162.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethylaziridin-1-ium is sourced from PubChem (CID 23618154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).