4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid

C24H23N5O2 — CID 129101829

IUPAC4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O2/c30-24(31)18-4-6-19(7-5-18)25-26-20-8-10-21(11-9-20)27-28-22-12-14-23(15-13-22)29-16-2-1-3-17-29/h4-15H,1-3,16-17H2,(H,30,31)/b26-25+,28-27+
InChIKeyCTLOZKZGDYGSEA-PAMTUDGESA-N
MW413.48 g/mol
LogP7.21
Rot. Bonds6

About 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid

4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid (PubChem CID 129101829) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
PubChem CID129101829
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O2/c30-24(31)18-4-6-19(7-5-18)25-26-20-8-10-21(11-9-20)27-28-22-12-14-23(15-13-22)29-16-2-1-3-17-29/h4-15H,1-3,16-17H2,(H,30,31)/b26-25+,28-27+
InChIKeyCTLOZKZGDYGSEA-PAMTUDGESA-N
XLogP7.21
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid (CID 129101829) is 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid?
The InChIKey is CTLOZKZGDYGSEA-PAMTUDGESA-N. The full InChI is InChI=1S/C24H23N5O2/c30-24(31)18-4-6-19(7-5-18)25-26-20-8-10-21(11-9-20)27-28-22-12-14-23(15-13-22)29-16-2-1-3-17-29/h4-15H,1-3,16-17H2,(H,30,31)/b26-25+,28-27+.
What are the key properties of 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid?
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 129101829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).