1-azoniabicyclo[2.2.2]octane bromide

C7H14BrN — CID 66608461

IUPAC1-azoniabicyclo[2.2.2]octane bromide
SMILESC1C[NH+]2CCC1CC2.[Br-]
InChIInChI=1S/C7H13N.BrH/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;1H
InChIKeyDYEHDACATJUKSZ-UHFFFAOYSA-N
MW192.10 g/mol
LogP-3.31
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octane bromide

1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 66608461) has the molecular formula C7H14BrN and a molecular weight of 192.10 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octane bromide
PubChem CID66608461
Molecular FormulaC7H14BrN
Molecular Weight192.10 g/mol
Exact Mass191.03
IUPAC Name1-azoniabicyclo[2.2.2]octane bromide
SMILESC1C[NH+]2CCC1CC2.[Br-]
InChIInChI=1S/C7H13N.BrH/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;1H
InChIKeyDYEHDACATJUKSZ-UHFFFAOYSA-N
XLogP-3.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.10
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-azoniabicyclo[2.2.2]octane bromide (CID 66608461) is 1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octane bromide is C1C[NH+]2CCC1CC2.[Br-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is DYEHDACATJUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.BrH/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octane bromide?
1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 192.10 g/mol, XLogP of -3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 66608461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).