2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane

C11H22N+ — CID 21354428

IUPAC2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane
SMILESCCC[N+]12CCC(CC1CC)C2
InChIInChI=1S/C11H22N/c1-3-6-12-7-5-10(9-12)8-11(12)4-2/h10-11H,3-9H2,1-2H3/q+1
InChIKeyYJTDWSRNZYHNFI-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.42
Rot. Bonds3

About 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane

2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane (PubChem CID 21354428) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane
PubChem CID21354428
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane
SMILESCCC[N+]12CCC(CC1CC)C2
InChIInChI=1S/C11H22N/c1-3-6-12-7-5-10(9-12)8-11(12)4-2/h10-11H,3-9H2,1-2H3/q+1
InChIKeyYJTDWSRNZYHNFI-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 52.42
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 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane (CID 21354428) is 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane is CCC[N+]12CCC(CC1CC)C2.
What is the InChIKey of 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is YJTDWSRNZYHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-3-6-12-7-5-10(9-12)8-11(12)4-2/h10-11H,3-9H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane?
2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 168.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-propyl-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 21354428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).