3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

C28H44N2O3S — CID 72596297

About 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 72596297) has the molecular formula C28H44N2O3S and a molecular weight of 488.74 g/mol. Its IUPAC name is 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
• PubChem CID: 72596297
• Molecular Formula: C28H44N2O3S
• Molecular Weight: 488.74 g/mol
• Exact Mass: 488.31
• IUPAC Name: 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc(C=CC2=CCN(CCCS(=O)(=O)O)C=C2)cc1
• InChI: InChI=1S/C28H44N2O3S/c1-3-5-7-9-21-30(22-10-8-6-4-2)28-16-14-26(15-17-28)12-13-27-18-23-29(24-19-27)20-11-25-34(31,32)33/h12-19,23H,3-11,20-22,24-25H2,1-2H3,(H,31,32,33)
• InChIKey: REEKIFXAAPVDHF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.74
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (CID 72596297) is 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is CCCCCCN(CCCCCC)c1ccc(C=CC2=CCN(CCCS(=O)(=O)O)C=C2)cc1.

What is the InChIKey of 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?

The InChIKey is REEKIFXAAPVDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O3S/c1-3-5-7-9-21-30(22-10-8-6-4-2)28-16-14-26(15-17-28)12-13-27-18-23-29(24-19-27)20-11-25-34(31,32)33/h12-19,23H,3-11,20-22,24-25H2,1-2H3,(H,31,32,33).

What are the key properties of 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?

3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 488.74 g/mol, XLogP of 6.70, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72596297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).