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

C10H21N2+ — CID 11467033

IUPAC1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H21N2/c1-2-3-7-12-8-4-11(5-9-12)6-10-12/h2-10H2,1H3/q+1
InChIKeyKVUODFDAGLVVFI-UHFFFAOYSA-N
MW169.29 g/mol
LogP0.93
Rot. Bonds3

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

1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 11467033) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID11467033
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H21N2/c1-2-3-7-12-8-4-11(5-9-12)6-10-12/h2-10H2,1H3/q+1
InChIKeyKVUODFDAGLVVFI-UHFFFAOYSA-N
XLogP0.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 50.93
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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Related Compounds

1,4-Diazabicyclo(2.2.2)octane, 2-methyl-
CID 102575
1,4-Dimethyl-1lambda(5),4lambda(5)-diazabicyclo(2.2.2)octane
CID 408693
1,4-Diazabicyclo(2.2.2)octane--trimethylalumane (1/2)
CID 16688366
1-Methyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
CID 410381
1-Hexyl-1,4-diazabicyclo[2.2.2]octan-1-ium Iodide
CID 155897203
1-methyl-4-Aza-1-azoniabicyclo[2.2.2Joctane
CID 423919
1,4-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane dibromide
CID 12261411
1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium iodide
CID 12903806
1-Ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 13601193
1-Ethyl-1,4-diazabicyclo[2.2.2]octan-1-ium bromide
CID 15849983
1-Propyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 15849987
1-Ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
CID 20582350

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 11467033) is 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is KVUODFDAGLVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2/c1-2-3-7-12-8-4-11(5-9-12)6-10-12/h2-10H2,1H3/q+1.
What are the key properties of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 169.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 11467033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).