1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

C8H17BrN2 — CID 15849983

IUPAC1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C8H17N2.BrH/c1-2-10-6-3-9(4-7-10)5-8-10;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyIDTCIGXPHCJHHT-UHFFFAOYSA-M
MW221.14 g/mol
LogP-2.84
Rot. Bonds1

About 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 15849983) has the molecular formula C8H17BrN2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID15849983
Molecular FormulaC8H17BrN2
Molecular Weight221.14 g/mol
Exact Mass220.06
IUPAC Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C8H17N2.BrH/c1-2-10-6-3-9(4-7-10)5-8-10;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyIDTCIGXPHCJHHT-UHFFFAOYSA-M
XLogP-2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 5-2.84
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (CID 15849983) is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is CC[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is IDTCIGXPHCJHHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.BrH/c1-2-10-6-3-9(4-7-10)5-8-10;/h2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 221.14 g/mol, XLogP of -2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 15849983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).