3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

C26H38N2O3S — CID 72596277

IUPAC3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESCCCCN(CCCC)c1ccc(C=CC=CC2=CCN(CCCS(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C26H38N2O3S/c1-3-5-19-28(20-6-4-2)26-14-12-24(13-15-26)10-7-8-11-25-16-21-27(22-17-25)18-9-23-32(29,30)31/h7-8,10-17,21H,3-6,9,18-20,22-23H2,1-2H3,(H,29,30,31)
InChIKeySHZPAEYRIGWPIL-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.70
Rot. Bonds14

About 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 72596277) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
PubChem CID72596277
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESCCCCN(CCCC)c1ccc(C=CC=CC2=CCN(CCCS(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C26H38N2O3S/c1-3-5-19-28(20-6-4-2)26-14-12-24(13-15-26)10-7-8-11-25-16-21-27(22-17-25)18-9-23-32(29,30)31/h7-8,10-17,21H,3-6,9,18-20,22-23H2,1-2H3,(H,29,30,31)
InChIKeySHZPAEYRIGWPIL-UHFFFAOYSA-N
XLogP5.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (CID 72596277) is 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is CCCCN(CCCC)c1ccc(C=CC=CC2=CCN(CCCS(=O)(=O)O)C=C2)cc1.
What is the InChIKey of 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The InChIKey is SHZPAEYRIGWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-3-5-19-28(20-6-4-2)26-14-12-24(13-15-26)10-7-8-11-25-16-21-27(22-17-25)18-9-23-32(29,30)31/h7-8,10-17,21H,3-6,9,18-20,22-23H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 458.67 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72596277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).