1-propyl-1-azoniabicyclo[2.2.2]octane

C10H20N+ — CID 14642664

IUPAC1-propyl-1-azoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H20N/c1-2-6-11-7-3-10(4-8-11)5-9-11/h10H,2-9H2,1H3/q+1
InChIKeyCHMYWZIKRSMHFB-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.03
Rot. Bonds2

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

1-propyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 14642664) has the molecular formula C10H20N+ and a molecular weight of 154.28 g/mol. Its IUPAC name is 1-propyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-propyl-1-azoniabicyclo[2.2.2]octane
PubChem CID14642664
Molecular FormulaC10H20N+
Molecular Weight154.28 g/mol
Exact Mass154.16
IUPAC Name1-propyl-1-azoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H20N/c1-2-6-11-7-3-10(4-8-11)5-9-11/h10H,2-9H2,1H3/q+1
InChIKeyCHMYWZIKRSMHFB-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.03
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-propyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-propyl-1-azoniabicyclo[2.2.2]octane (CID 14642664) is 1-propyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-propyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-propyl-1-azoniabicyclo[2.2.2]octane is CCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-propyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is CHMYWZIKRSMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N/c1-2-6-11-7-3-10(4-8-11)5-9-11/h10H,2-9H2,1H3/q+1.
What are the key properties of 1-propyl-1-azoniabicyclo[2.2.2]octane?
1-propyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 154.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 14642664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).