N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide

C22H20N2O2 — CID 139236481

IUPACN-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccc(/C=[N+](/[O-])Cc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C22H20N2O2/c25-23(15-19-7-3-1-4-8-19)17-21-11-13-22(14-12-21)18-24(26)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2/b23-17-,24-18+
InChIKeyWIOLNAISBWHTKW-QFFDILLMSA-N
MW344.41 g/mol
LogP3.95
Rot. Bonds6

About N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide

N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide (PubChem CID 139236481) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
PubChem CID139236481
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC NameN-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
SMILES[O-]/[N+](=C\c1ccc(/C=[N+](/[O-])Cc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C22H20N2O2/c25-23(15-19-7-3-1-4-8-19)17-21-11-13-22(14-12-21)18-24(26)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2/b23-17-,24-18+
InChIKeyWIOLNAISBWHTKW-QFFDILLMSA-N
XLogP3.95
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide?
The IUPAC name of N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide (CID 139236481) is N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide is [O-]/[N+](=C\c1ccc(/C=[N+](/[O-])Cc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide?
The InChIKey is WIOLNAISBWHTKW-QFFDILLMSA-N. The full InChI is InChI=1S/C22H20N2O2/c25-23(15-19-7-3-1-4-8-19)17-21-11-13-22(14-12-21)18-24(26)16-20-9-5-2-6-10-20/h1-14,17-18H,15-16H2/b23-17-,24-18+.
What are the key properties of N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide?
N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide has a molecular weight of 344.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide is sourced from PubChem (CID 139236481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).