1-tert-butyl-1-methylaziridin-1-ium

C7H16N+ — CID 19838337

IUPAC1-tert-butyl-1-methylaziridin-1-ium
SMILESCC(C)(C)[N+]1(C)CC1
InChIInChI=1S/C7H16N/c1-7(2,3)8(4)5-6-8/h5-6H2,1-4H3/q+1
InChIKeyPYYAWVPCKUSCHW-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.25
Rot. Bonds

About 1-tert-butyl-1-methylaziridin-1-ium

1-tert-butyl-1-methylaziridin-1-ium (PubChem CID 19838337) has the molecular formula C7H16N+ and a molecular weight of 114.21 g/mol. Its IUPAC name is 1-tert-butyl-1-methylaziridin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-1-methylaziridin-1-ium
PubChem CID19838337
Molecular FormulaC7H16N+
Molecular Weight114.21 g/mol
Exact Mass114.13
IUPAC Name1-tert-butyl-1-methylaziridin-1-ium
SMILESCC(C)(C)[N+]1(C)CC1
InChIInChI=1S/C7H16N/c1-7(2,3)8(4)5-6-8/h5-6H2,1-4H3/q+1
InChIKeyPYYAWVPCKUSCHW-UHFFFAOYSA-N
XLogP1.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.25
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-tert-butyl-1-methylaziridin-1-ium?
The IUPAC name of 1-tert-butyl-1-methylaziridin-1-ium (CID 19838337) is 1-tert-butyl-1-methylaziridin-1-ium.
What is the SMILES notation for 1-tert-butyl-1-methylaziridin-1-ium?
The canonical SMILES for 1-tert-butyl-1-methylaziridin-1-ium is CC(C)(C)[N+]1(C)CC1.
What is the InChIKey of 1-tert-butyl-1-methylaziridin-1-ium?
The InChIKey is PYYAWVPCKUSCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N/c1-7(2,3)8(4)5-6-8/h5-6H2,1-4H3/q+1.
What are the key properties of 1-tert-butyl-1-methylaziridin-1-ium?
1-tert-butyl-1-methylaziridin-1-ium has a molecular weight of 114.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-methylaziridin-1-ium is sourced from PubChem (CID 19838337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).