1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

C9H20N2+2 — CID 20582350

IUPAC1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C9H20N2/c1-3-11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3/q+2
InChIKeyVEOPBHRFFUUGJV-UHFFFAOYSA-N
MW156.27 g/mol
LogP0.30
Rot. Bonds1

About 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 20582350) has the molecular formula C9H20N2+2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID20582350
Molecular FormulaC9H20N2+2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC Name1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C9H20N2/c1-3-11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3/q+2
InChIKeyVEOPBHRFFUUGJV-UHFFFAOYSA-N
XLogP0.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 50.30
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-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 20582350) is 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is CC[N+]12CC[N+](C)(CC1)CC2.
What is the InChIKey of 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is VEOPBHRFFUUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2/c1-3-11-7-4-10(2,5-8-11)6-9-11/h3-9H2,1-2H3/q+2.
What are the key properties of 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 156.27 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 20582350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).