1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane

C9H19N2+ — CID 15849987

IUPAC1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H19N2/c1-2-6-11-7-3-10(4-8-11)5-9-11/h2-9H2,1H3/q+1
InChIKeyWTVQTJIOEIVPGF-UHFFFAOYSA-N
MW155.26 g/mol
LogP0.54
Rot. Bonds2

About 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane

1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 15849987) has the molecular formula C9H19N2+ and a molecular weight of 155.26 g/mol. Its IUPAC name is 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID15849987
Molecular FormulaC9H19N2+
Molecular Weight155.26 g/mol
Exact Mass155.15
IUPAC Name1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H19N2/c1-2-6-11-7-3-10(4-8-11)5-9-11/h2-9H2,1H3/q+1
InChIKeyWTVQTJIOEIVPGF-UHFFFAOYSA-N
XLogP0.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
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 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 15849987) is 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is WTVQTJIOEIVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2/c1-2-6-11-7-3-10(4-8-11)5-9-11/h2-9H2,1H3/q+1.
What are the key properties of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 155.26 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 15849987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).