1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

C17H33BrN2 — CID 68538173

IUPAC1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESC=CCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-7-8-9-10-14-19-15-11-18(12-16-19)13-17-19;/h2H,1,3-17H2;1H/q+1;/p-1
InChIKeyDJELFAAMCUOZOX-UHFFFAOYSA-M
MW345.37 g/mol
LogP0.44
Rot. Bonds10

About 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 68538173) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID68538173
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESC=CCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-7-8-9-10-14-19-15-11-18(12-16-19)13-17-19;/h2H,1,3-17H2;1H/q+1;/p-1
InChIKeyDJELFAAMCUOZOX-UHFFFAOYSA-M
XLogP0.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (CID 68538173) is 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is C=CCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is DJELFAAMCUOZOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-7-8-9-10-14-19-15-11-18(12-16-19)13-17-19;/h2H,1,3-17H2;1H/q+1;/p-1.
What are the key properties of 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 345.37 g/mol, XLogP of 0.44, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undec-10-enyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 68538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).