1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C14H19N2+ — CID 134964095

IUPAC1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC=C(c1ccccc1)[N+]12CCN(CC1)CC2
InChIInChI=1S/C14H19N2/c1-13(14-5-3-2-4-6-14)16-10-7-15(8-11-16)9-12-16/h2-6H,1,7-12H2/q+1
InChIKeyGPXAOLSNPNLAFR-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.80
Rot. Bonds2

About 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 134964095) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID134964095
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC=C(c1ccccc1)[N+]12CCN(CC1)CC2
InChIInChI=1S/C14H19N2/c1-13(14-5-3-2-4-6-14)16-10-7-15(8-11-16)9-12-16/h2-6H,1,7-12H2/q+1
InChIKeyGPXAOLSNPNLAFR-UHFFFAOYSA-N
XLogP1.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one
CID 20578748
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1-phenylethenylbenzene;hydrochloride
CID 70400725
potassium 1-phenylethenylbenzene
CID 19358731
CID 100924956
CID 100924956
bis(cyclopentane);bis(1-phenylethenol);titanium(2+)
CID 22837019
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-phenylphenyl)ethanethione
CID 142723501
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
4-phenylpenta-1,4-dien-2-ylbenzene
CID 102571838
benzoic acid;ethene
CID 160765727
phenacyl
CID 11123355
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 134964095) is 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane is C=C(c1ccccc1)[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is GPXAOLSNPNLAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2/c1-13(14-5-3-2-4-6-14)16-10-7-15(8-11-16)9-12-16/h2-6H,1,7-12H2/q+1.
What are the key properties of 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 215.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 134964095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).