2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane

C16H34N2+2 — CID 69235681

IUPAC2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CC[N+](CCC)(CC1)C(CC)(CC)C2
InChIInChI=1S/C16H34N2/c1-5-9-17-11-13-18(10-6-2,14-12-17)16(7-3,8-4)15-17/h5-15H2,1-4H3/q+2
InChIKeySPFVEWIYNNFFQB-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.03
Rot. Bonds6

About 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane

2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 69235681) has the molecular formula C16H34N2+2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID69235681
Molecular FormulaC16H34N2+2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CC[N+](CCC)(CC1)C(CC)(CC)C2
InChIInChI=1S/C16H34N2/c1-5-9-17-11-13-18(10-6-2,14-12-17)16(7-3,8-4)15-17/h5-15H2,1-4H3/q+2
InChIKeySPFVEWIYNNFFQB-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.03
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 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane (CID 69235681) is 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane is CCC[N+]12CC[N+](CCC)(CC1)C(CC)(CC)C2.
What is the InChIKey of 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is SPFVEWIYNNFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-5-9-17-11-13-18(10-6-2,14-12-17)16(7-3,8-4)15-17/h5-15H2,1-4H3/q+2.
What are the key properties of 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane?
2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 254.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1,4-dipropyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 69235681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).