4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline

C34H53N5O4 — CID 88517615

IUPAC4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C34H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-35-30-22-24-31(25-23-30)36-37-32-26-27-33(38(40)41)34(29-32)39(42)43/h22-27,29,35H,2-21,28H2,1H3/b37-36+
InChIKeyOOZHVPARJDRIDA-BSRQYYOTSA-N
MW595.83 g/mol
LogP12.15
Rot. Bonds26

About 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline

4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline (PubChem CID 88517615) has the molecular formula C34H53N5O4 and a molecular weight of 595.83 g/mol. Its IUPAC name is 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline.

Molecular Properties

Compound Name4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
PubChem CID88517615
Molecular FormulaC34H53N5O4
Molecular Weight595.83 g/mol
Exact Mass595.41
IUPAC Name4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C34H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-35-30-22-24-31(25-23-30)36-37-32-26-27-33(38(40)41)34(29-32)39(42)43/h22-27,29,35H,2-21,28H2,1H3/b37-36+
InChIKeyOOZHVPARJDRIDA-BSRQYYOTSA-N
XLogP12.15
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
3-methyl-4-nitro-N-octylaniline
CID 55191806
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
5-methyl-2-nitro-N-octylaniline
CID 115568902

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline?
The IUPAC name of 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline (CID 88517615) is 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline.
What is the SMILES notation for 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline?
The canonical SMILES for 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline is CCCCCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline?
The InChIKey is OOZHVPARJDRIDA-BSRQYYOTSA-N. The full InChI is InChI=1S/C34H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-35-30-22-24-31(25-23-30)36-37-32-26-27-33(38(40)41)34(29-32)39(42)43/h22-27,29,35H,2-21,28H2,1H3/b37-36+.
What are the key properties of 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline?
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline has a molecular weight of 595.83 g/mol, XLogP of 12.15, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline is sourced from PubChem (CID 88517615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).