1,4-diazabicyclo[2.2.2]octane;hydroiodide

C6H13IN2 — CID 86749518

IUPAC1,4-diazabicyclo[2.2.2]octane;hydroiodide
SMILESC1CN2CCN1CC2.I
InChIInChI=1S/C6H12N2.HI/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H
InChIKeyBRWRWQQVHPEIEN-UHFFFAOYSA-N
MW240.09 g/mol
LogP0.24
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;hydroiodide

1,4-diazabicyclo[2.2.2]octane;hydroiodide (PubChem CID 86749518) has the molecular formula C6H13IN2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;hydroiodide.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;hydroiodide
PubChem CID86749518
Molecular FormulaC6H13IN2
Molecular Weight240.09 g/mol
Exact Mass240.01
IUPAC Name1,4-diazabicyclo[2.2.2]octane;hydroiodide
SMILESC1CN2CCN1CC2.I
InChIInChI=1S/C6H12N2.HI/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H
InChIKeyBRWRWQQVHPEIEN-UHFFFAOYSA-N
XLogP0.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;hydroiodide?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;hydroiodide (CID 86749518) is 1,4-diazabicyclo[2.2.2]octane;hydroiodide.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;hydroiodide?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;hydroiodide is C1CN2CCN1CC2.I.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;hydroiodide?
The InChIKey is BRWRWQQVHPEIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.HI/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;hydroiodide?
1,4-diazabicyclo[2.2.2]octane;hydroiodide has a molecular weight of 240.09 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;hydroiodide is sourced from PubChem (CID 86749518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).