4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane

C9H19N2+ — CID 91803533

IUPAC4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(C)CCN2CCC1C2
InChIInChI=1S/C9H19N2/c1-3-11(2)7-6-10-5-4-9(11)8-10/h9H,3-8H2,1-2H3/q+1
InChIKeyWZORQVLVYUORAR-UHFFFAOYSA-N
MW155.27 g/mol
LogP0.54
Rot. Bonds1

About 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane

4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane (PubChem CID 91803533) has the molecular formula C9H19N2+ and a molecular weight of 155.27 g/mol. Its IUPAC name is 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane
PubChem CID91803533
Molecular FormulaC9H19N2+
Molecular Weight155.27 g/mol
Exact Mass155.15
IUPAC Name4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane
SMILESCC[N+]1(C)CCN2CCC1C2
InChIInChI=1S/C9H19N2/c1-3-11(2)7-6-10-5-4-9(11)8-10/h9H,3-8H2,1-2H3/q+1
InChIKeyWZORQVLVYUORAR-UHFFFAOYSA-N
XLogP0.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane?
The IUPAC name of 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane (CID 91803533) is 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane is CC[N+]1(C)CCN2CCC1C2.
What is the InChIKey of 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane?
The InChIKey is WZORQVLVYUORAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2/c1-3-11(2)7-6-10-5-4-9(11)8-10/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane?
4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane has a molecular weight of 155.27 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-1-aza-4-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 91803533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).