4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid

C31H47N3O2 — CID 3321705

IUPAC4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C31H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35)36/h18-25,32H,2-17,26H2,1H3,(H,35,36)/b34-33+
InChIKeyWYFMXQJUMVEUJY-JEIPZWNWSA-N
MW493.74 g/mol
LogP10.47
Rot. Bonds21

About 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid

4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid (PubChem CID 3321705) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
PubChem CID3321705
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Name4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C31H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35)36/h18-25,32H,2-17,26H2,1H3,(H,35,36)/b34-33+
InChIKeyWYFMXQJUMVEUJY-JEIPZWNWSA-N
XLogP10.47
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid 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

N-octadecyl-4-phenyldiazenylaniline
CID 15787928
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
CID 3027213
4-(pentylamino)benzoate
CID 53422656
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-(12-methyltridecylamino)benzoic acid
CID 21057297
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid (CID 3321705) is 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid is CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid?
The InChIKey is WYFMXQJUMVEUJY-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-28-22-24-30(25-23-28)34-33-29-20-18-27(19-21-29)31(35)36/h18-25,32H,2-17,26H2,1H3,(H,35,36)/b34-33+.
What are the key properties of 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid?
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid has a molecular weight of 493.74 g/mol, XLogP of 10.47, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 3321705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).