2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane

C8H16N+ — CID 163723166

IUPAC2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane
SMILESCCC(C)C1C2C[N+]21C
InChIInChI=1S/C8H16N/c1-4-6(2)8-7-5-9(7,8)3/h6-8H,4-5H2,1-3H3/q+1
InChIKeyVWIIYMRHMSYSSZ-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.24
Rot. Bonds2

About 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane

2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane (PubChem CID 163723166) has the molecular formula C8H16N+ and a molecular weight of 126.22 g/mol. Its IUPAC name is 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane.

Molecular Properties

Compound Name2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane
PubChem CID163723166
Molecular FormulaC8H16N+
Molecular Weight126.22 g/mol
Exact Mass126.13
IUPAC Name2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane
SMILESCCC(C)C1C2C[N+]21C
InChIInChI=1S/C8H16N/c1-4-6(2)8-7-5-9(7,8)3/h6-8H,4-5H2,1-3H3/q+1
InChIKeyVWIIYMRHMSYSSZ-UHFFFAOYSA-N
XLogP1.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.24
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 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane?
The IUPAC name of 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane (CID 163723166) is 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane.
What is the SMILES notation for 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane?
The canonical SMILES for 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane is CCC(C)C1C2C[N+]21C.
What is the InChIKey of 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane?
The InChIKey is VWIIYMRHMSYSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-4-6(2)8-7-5-9(7,8)3/h6-8H,4-5H2,1-3H3/q+1.
What are the key properties of 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane?
2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane has a molecular weight of 126.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-methyl-1-azoniabicyclo[1.1.0]butane is sourced from PubChem (CID 163723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).