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

C14H29BrN2 — CID 71384370

IUPAC1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C14H29N2.BrH/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;/h2-14H2,1H3;1H/q+1;/p-1
InChIKeyNLXLTDPOMBQNSV-UHFFFAOYSA-M
MW305.30 g/mol
LogP-0.50
Rot. Bonds7

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

1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 71384370) has the molecular formula C14H29BrN2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID71384370
Molecular FormulaC14H29BrN2
Molecular Weight305.30 g/mol
Exact Mass304.15
IUPAC Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C14H29N2.BrH/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;/h2-14H2,1H3;1H/q+1;/p-1
InChIKeyNLXLTDPOMBQNSV-UHFFFAOYSA-M
XLogP-0.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (CID 71384370) is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is CCCCCCCC[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is NLXLTDPOMBQNSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29N2.BrH/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;/h2-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 305.30 g/mol, XLogP of -0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 71384370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).