4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid

C26H23N5O3 — CID 136672894

IUPAC4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1
InChIInChI=1S/C26H23N5O3/c32-25-12-11-22(30-29-21-9-7-19(8-10-21)26(33)34)15-20(25)16-31(17-23-5-1-3-13-27-23)18-24-6-2-4-14-28-24/h1-15,32H,16-18H2,(H,33,34)/b30-29+
InChIKeyLMMKEDBKWKLYFD-QVIHXGFCSA-N
MW453.50 g/mol
LogP5.50
Rot. Bonds9

About 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid

4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid (PubChem CID 136672894) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid
PubChem CID136672894
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1
InChIInChI=1S/C26H23N5O3/c32-25-12-11-22(30-29-21-9-7-19(8-10-21)26(33)34)15-20(25)16-31(17-23-5-1-3-13-27-23)18-24-6-2-4-14-28-24/h1-15,32H,16-18H2,(H,33,34)/b30-29+
InChIKeyLMMKEDBKWKLYFD-QVIHXGFCSA-N
XLogP5.50
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070
CID 59434890
CID 59434890
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4-dihydroxybenzaldehyde
CID 102492762
4-phenyldiazenylbenzoic acid
CID 15276
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid (CID 136672894) is 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1.
What is the InChIKey of 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid?
The InChIKey is LMMKEDBKWKLYFD-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-25-12-11-22(30-29-21-9-7-19(8-10-21)26(33)34)15-20(25)16-31(17-23-5-1-3-13-27-23)18-24-6-2-4-14-28-24/h1-15,32H,16-18H2,(H,33,34)/b30-29+.
What are the key properties of 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid?
4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 136672894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).