4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane

C13H20I2N2 — CID 155039008

IUPAC4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane
SMILESIC12CCN(CC1)C(C1CC3(I)CCN1C3)C2
InChIInChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)10(7-12)11-8-13(15)3-6-17(11)9-13/h10-11H,1-9H2
InChIKeyYCHRMRPZHCXVLQ-UHFFFAOYSA-N
MW458.13 g/mol
LogP2.68
Rot. Bonds1

About 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane

4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 155039008) has the molecular formula C13H20I2N2 and a molecular weight of 458.13 g/mol. Its IUPAC name is 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane
PubChem CID155039008
Molecular FormulaC13H20I2N2
Molecular Weight458.13 g/mol
Exact Mass457.97
IUPAC Name4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane
SMILESIC12CCN(CC1)C(C1CC3(I)CCN1C3)C2
InChIInChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)10(7-12)11-8-13(15)3-6-17(11)9-13/h10-11H,1-9H2
InChIKeyYCHRMRPZHCXVLQ-UHFFFAOYSA-N
XLogP2.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane (CID 155039008) is 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane is IC12CCN(CC1)C(C1CC3(I)CCN1C3)C2.
What is the InChIKey of 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is YCHRMRPZHCXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)10(7-12)11-8-13(15)3-6-17(11)9-13/h10-11H,1-9H2.
What are the key properties of 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane?
4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 458.13 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(4-iodo-1-azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155039008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).