2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane

C16H23N — CID 123530243

IUPAC2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane
SMILESC=CCC=CC1CC2NC1CC2C=CCC=C
InChIInChI=1S/C16H23N/c1-3-5-7-9-13-11-16-14(10-8-6-4-2)12-15(13)17-16/h3-4,7-10,13-17H,1-2,5-6,11-12H2
InChIKeyZNHKTTHXWARJBP-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.62
Rot. Bonds6

About 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane

2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 123530243) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane
PubChem CID123530243
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane
SMILESC=CCC=CC1CC2NC1CC2C=CCC=C
InChIInChI=1S/C16H23N/c1-3-5-7-9-13-11-16-14(10-8-6-4-2)12-15(13)17-16/h3-4,7-10,13-17H,1-2,5-6,11-12H2
InChIKeyZNHKTTHXWARJBP-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane (CID 123530243) is 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane is C=CCC=CC1CC2NC1CC2C=CCC=C.
What is the InChIKey of 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is ZNHKTTHXWARJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-5-7-9-13-11-16-14(10-8-6-4-2)12-15(13)17-16/h3-4,7-10,13-17H,1-2,5-6,11-12H2.
What are the key properties of 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane?
2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 229.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(penta-1,4-dienyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123530243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).