1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine

C20H22ClN2+ — CID 4230519

IUPAC1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine
SMILESClc1ccc(C[N+]23CCC(CC2)/C(=N\c2ccccc2)C3)cc1
InChIInChI=1S/C20H22ClN2/c21-18-8-6-16(7-9-18)14-23-12-10-17(11-13-23)20(15-23)22-19-4-2-1-3-5-19/h1-9,17H,10-15H2/q+1/b22-20-
InChIKeyPGAGDUYNCNFNGV-XDOYNYLZSA-N
MW325.86 g/mol
LogP4.85
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine

1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine (PubChem CID 4230519) has the molecular formula C20H22ClN2+ and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine
PubChem CID4230519
Molecular FormulaC20H22ClN2+
Molecular Weight325.86 g/mol
Exact Mass325.15
IUPAC Name1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine
SMILESClc1ccc(C[N+]23CCC(CC2)/C(=N\c2ccccc2)C3)cc1
InChIInChI=1S/C20H22ClN2/c21-18-8-6-16(7-9-18)14-23-12-10-17(11-13-23)20(15-23)22-19-4-2-1-3-5-19/h1-9,17H,10-15H2/q+1/b22-20-
InChIKeyPGAGDUYNCNFNGV-XDOYNYLZSA-N
XLogP4.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine (CID 4230519) is 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine is Clc1ccc(C[N+]23CCC(CC2)/C(=N\c2ccccc2)C3)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine?
The InChIKey is PGAGDUYNCNFNGV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H22ClN2/c21-18-8-6-16(7-9-18)14-23-12-10-17(11-13-23)20(15-23)22-19-4-2-1-3-5-19/h1-9,17H,10-15H2/q+1/b22-20-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine?
1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine has a molecular weight of 325.86 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 4230519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).