1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

C8H17ClN2+2 — CID 15483464

IUPAC1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C8H17ClN2/c1-10-2-5-11(8-9,6-3-10)7-4-10/h2-8H2,1H3/q+2
InChIKeyXQUSZRUBRPYZHX-UHFFFAOYSA-N
MW176.69 g/mol
LogP0.47
Rot. Bonds1

About 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 15483464) has the molecular formula C8H17ClN2+2 and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID15483464
Molecular FormulaC8H17ClN2+2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C8H17ClN2/c1-10-2-5-11(8-9,6-3-10)7-4-10/h2-8H2,1H3/q+2
InChIKeyXQUSZRUBRPYZHX-UHFFFAOYSA-N
XLogP0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 15483464) is 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](CCl)(CC1)CC2.
What is the InChIKey of 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is XQUSZRUBRPYZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2/c1-10-2-5-11(8-9,6-3-10)7-4-10/h2-8H2,1H3/q+2.
What are the key properties of 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 176.69 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 15483464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).