1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C10H20BrN2+ — CID 21340554

IUPAC1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC(Br)CC[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H20BrN2/c1-10(11)2-6-13-7-3-12(4-8-13)5-9-13/h10H,2-9H2,1H3/q+1
InChIKeyHEKOOKJLFGVDMU-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.31
Rot. Bonds3

About 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 21340554) has the molecular formula C10H20BrN2+ and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID21340554
Molecular FormulaC10H20BrN2+
Molecular Weight248.19 g/mol
Exact Mass247.08
IUPAC Name1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC(Br)CC[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H20BrN2/c1-10(11)2-6-13-7-3-12(4-8-13)5-9-13/h10H,2-9H2,1H3/q+1
InChIKeyHEKOOKJLFGVDMU-UHFFFAOYSA-N
XLogP1.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 21340554) is 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane is CC(Br)CC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is HEKOOKJLFGVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrN2/c1-10(11)2-6-13-7-3-12(4-8-13)5-9-13/h10H,2-9H2,1H3/q+1.
What are the key properties of 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 248.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).