1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane

C22H28N2+2 — CID 15187995

IUPAC1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=Cc1ccc(C[N+]23CC[N+](Cc4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C22H28N2/c1-2-20-8-10-22(11-9-20)19-24-15-12-23(13-16-24,14-17-24)18-21-6-4-3-5-7-21/h2-11H,1,12-19H2/q+2
InChIKeyPFXWSPZAMBLFOL-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.69
Rot. Bonds5

About 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane

1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 15187995) has the molecular formula C22H28N2+2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID15187995
Molecular FormulaC22H28N2+2
Molecular Weight320.48 g/mol
Exact Mass320.22
IUPAC Name1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=Cc1ccc(C[N+]23CC[N+](Cc4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C22H28N2/c1-2-20-8-10-22(11-9-20)19-24-15-12-23(13-16-24,14-17-24)18-21-6-4-3-5-7-21/h2-11H,1,12-19H2/q+2
InChIKeyPFXWSPZAMBLFOL-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane
CID 132595290
1-ethenyl-4-(5-phenylpentyl)benzene
CID 151483185
N-[(4-ethenylphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 173138199
1-[(4-ethenylphenyl)methyl]-1-methylpiperidin-1-ium chloride
CID 172752789
bis[(4-ethenylphenyl)methyl]-diphenylsilane
CID 11553470
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1-benzylsulfonyl-4-ethenylbenzene
CID 23089554
1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
cyclopropane;styrene
CID 173239473
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
2-[2-(4-ethenylphenyl)ethyl]-2-phenyloxirane
CID 20710247

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 15187995) is 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is C=Cc1ccc(C[N+]23CC[N+](Cc4ccccc4)(CC2)CC3)cc1.
What is the InChIKey of 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is PFXWSPZAMBLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-2-20-8-10-22(11-9-20)19-24-15-12-23(13-16-24,14-17-24)18-21-6-4-3-5-7-21/h2-11H,1,12-19H2/q+2.
What are the key properties of 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 320.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 15187995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).