4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane

C13H20I2N2 — CID 155038987

IUPAC4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane
SMILESIC12CCN(CC1)CC2C1CN2CCC1(I)C2
InChIInChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)7-10(12)11-8-17-6-3-13(11,15)9-17/h10-11H,1-9H2
InChIKeyFNAXXNRGJLOPNO-UHFFFAOYSA-N
MW458.13 g/mol
LogP2.40
Rot. Bonds1

About 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane

4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 155038987) has the molecular formula C13H20I2N2 and a molecular weight of 458.13 g/mol. Its IUPAC name is 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane
PubChem CID155038987
Molecular FormulaC13H20I2N2
Molecular Weight458.13 g/mol
Exact Mass457.97
IUPAC Name4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane
SMILESIC12CCN(CC1)CC2C1CN2CCC1(I)C2
InChIInChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)7-10(12)11-8-17-6-3-13(11,15)9-17/h10-11H,1-9H2
InChIKeyFNAXXNRGJLOPNO-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane (CID 155038987) is 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane is IC12CCN(CC1)CC2C1CN2CCC1(I)C2.
What is the InChIKey of 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is FNAXXNRGJLOPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20I2N2/c14-12-1-4-16(5-2-12)7-10(12)11-8-17-6-3-13(11,15)9-17/h10-11H,1-9H2.
What are the key properties of 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane?
4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 458.13 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(4-iodo-1-azabicyclo[2.2.1]heptan-3-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).