3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide

C18H28BrN — CID 16682275

IUPAC3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2.[Br-]
InChIInChI=1S/C18H28N.BrH/c1-2-3-11-19-12-9-17(10-13-19)18(15-19)14-16-7-5-4-6-8-16;/h4-8,17-18H,2-3,9-15H2,1H3;1H/q+1;/p-1
InChIKeyVFAXDQGLEYQJOE-UHFFFAOYSA-M
MW338.33 g/mol
LogP0.89
Rot. Bonds5

About 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide

3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 16682275) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID16682275
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC Name3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2.[Br-]
InChIInChI=1S/C18H28N.BrH/c1-2-3-11-19-12-9-17(10-13-19)18(15-19)14-16-7-5-4-6-8-16;/h4-8,17-18H,2-3,9-15H2,1H3;1H/q+1;/p-1
InChIKeyVFAXDQGLEYQJOE-UHFFFAOYSA-M
XLogP0.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.89
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 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide (CID 16682275) is 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide is CCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2.[Br-].
What is the InChIKey of 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is VFAXDQGLEYQJOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28N.BrH/c1-2-3-11-19-12-9-17(10-13-19)18(15-19)14-16-7-5-4-6-8-16;/h4-8,17-18H,2-3,9-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 338.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butyl-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 16682275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).