1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C7H14ClN2+ — CID 10997945

IUPAC1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESClC[N+]12CCN(CC1)CC2
InChIInChI=1S/C7H14ClN2/c8-7-10-4-1-9(2-5-10)3-6-10/h1-7H2/q+1
InChIKeyXXCCIDBYUOUQSL-UHFFFAOYSA-N
MW161.66 g/mol
LogP0.33
Rot. Bonds1

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

1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 10997945) has the molecular formula C7H14ClN2+ and a molecular weight of 161.66 g/mol. Its IUPAC name is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID10997945
Molecular FormulaC7H14ClN2+
Molecular Weight161.66 g/mol
Exact Mass161.08
IUPAC Name1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESClC[N+]12CCN(CC1)CC2
InChIInChI=1S/C7H14ClN2/c8-7-10-4-1-9(2-5-10)3-6-10/h1-7H2/q+1
InChIKeyXXCCIDBYUOUQSL-UHFFFAOYSA-N
XLogP0.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.66
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 10997945) is 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is ClC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is XXCCIDBYUOUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClN2/c8-7-10-4-1-9(2-5-10)3-6-10/h1-7H2/q+1.
What are the key properties of 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 161.66 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 10997945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).