1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane

C14H25N2+ — CID 164595333

IUPAC1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1=C\CCC([N+]23CCN(CC2)CC3)CCC/1
InChIInChI=1S/C14H25N2/c1-2-4-6-14(7-5-3-1)16-11-8-15(9-12-16)10-13-16/h1-2,14H,3-13H2/q+1/b2-1-
InChIKeyUSLVBSOURGBJHE-UPHRSURJSA-N
MW221.37 g/mol
LogP2.02
Rot. Bonds1

About 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 164595333) has the molecular formula C14H25N2+ and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID164595333
Molecular FormulaC14H25N2+
Molecular Weight221.37 g/mol
Exact Mass221.20
IUPAC Name1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1=C\CCC([N+]23CCN(CC2)CC3)CCC/1
InChIInChI=1S/C14H25N2/c1-2-4-6-14(7-5-3-1)16-11-8-15(9-12-16)10-13-16/h1-2,14H,3-13H2/q+1/b2-1-
InChIKeyUSLVBSOURGBJHE-UPHRSURJSA-N
XLogP2.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 164595333) is 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane is C1=C\CCC([N+]23CCN(CC2)CC3)CCC/1.
What is the InChIKey of 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is USLVBSOURGBJHE-UPHRSURJSA-N. The full InChI is InChI=1S/C14H25N2/c1-2-4-6-14(7-5-3-1)16-11-8-15(9-12-16)10-13-16/h1-2,14H,3-13H2/q+1/b2-1-.
What are the key properties of 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 221.37 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-cyclooct-4-en-1-yl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 164595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).