dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium

C23H23BrN3O2+ — CID 3680754

IUPACdibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C23H22BrN3O2/c24-21-11-12-22(28)20(13-21)14-25-26-23(29)17-27(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,28H,15-17H2,(H,26,29)/p+1
InChIKeyCKUQCHUYICYFGQ-UHFFFAOYSA-O
MW453.36 g/mol
LogP2.89
Rot. Bonds8

About dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium

dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium (PubChem CID 3680754) has the molecular formula C23H23BrN3O2+ and a molecular weight of 453.36 g/mol. Its IUPAC name is dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium.

Molecular Properties

Compound Namedibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
PubChem CID3680754
Molecular FormulaC23H23BrN3O2+
Molecular Weight453.36 g/mol
Exact Mass452.10
IUPAC Namedibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C23H22BrN3O2/c24-21-11-12-22(28)20(13-21)14-25-26-23(29)17-27(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,28H,15-17H2,(H,26,29)/p+1
InChIKeyCKUQCHUYICYFGQ-UHFFFAOYSA-O
XLogP2.89
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 135683134
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136764585
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700893
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135679783
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135419703
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127548

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium?
The IUPAC name of dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium (CID 3680754) is dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium.
What is the SMILES notation for dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium?
The canonical SMILES for dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium is O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium?
The InChIKey is CKUQCHUYICYFGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22BrN3O2/c24-21-11-12-22(28)20(13-21)14-25-26-23(29)17-27(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,28H,15-17H2,(H,26,29)/p+1.
What are the key properties of dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium?
dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium has a molecular weight of 453.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium is sourced from PubChem (CID 3680754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).