1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane

C14H28N+ — CID 90090304

IUPAC1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane
SMILESCC(C)C12CC[N+](C(C)(C)C)(CC1)CC2
InChIInChI=1S/C14H28N/c1-12(2)14-6-9-15(10-7-14,11-8-14)13(3,4)5/h12H,6-11H2,1-5H3/q+1
InChIKeyABENVMGRTYHPFK-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.44
Rot. Bonds1

About 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane

1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane (PubChem CID 90090304) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane
PubChem CID90090304
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane
SMILESCC(C)C12CC[N+](C(C)(C)C)(CC1)CC2
InChIInChI=1S/C14H28N/c1-12(2)14-6-9-15(10-7-14,11-8-14)13(3,4)5/h12H,6-11H2,1-5H3/q+1
InChIKeyABENVMGRTYHPFK-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane (CID 90090304) is 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane is CC(C)C12CC[N+](C(C)(C)C)(CC1)CC2.
What is the InChIKey of 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is ABENVMGRTYHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-12(2)14-6-9-15(10-7-14,11-8-14)13(3,4)5/h12H,6-11H2,1-5H3/q+1.
What are the key properties of 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane?
1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 210.38 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-yl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 90090304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).