3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C30H49N4O3S+ — CID 86344000

About 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 86344000) has the molecular formula C30H49N4O3S+ and a molecular weight of 545.81 g/mol. Its IUPAC name is 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 86344000
• Molecular Formula: C30H49N4O3S+
• Molecular Weight: 545.81 g/mol
• Exact Mass: 545.35
• IUPAC Name: 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2cc[n+](CCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C30H48N4O3S/c1-3-5-7-9-11-13-23-34(24-14-12-10-8-6-4-2)30-18-16-28(17-19-30)31-32-29-20-25-33(26-21-29)22-15-27-38(35,36)37/h16-21,25-26H,3-15,22-24,27H2,1-2H3/p+1
• InChIKey: UGEPMQDLHUZCNZ-UHFFFAOYSA-O
• XLogP: 8.19
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 86344000) is 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2cc[n+](CCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is UGEPMQDLHUZCNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H48N4O3S/c1-3-5-7-9-11-13-23-34(24-14-12-10-8-6-4-2)30-18-16-28(17-19-30)31-32-29-20-25-33(26-21-29)22-15-27-38(35,36)37/h16-21,25-26H,3-15,22-24,27H2,1-2H3/p+1.

What are the key properties of 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 545.81 g/mol, XLogP of 8.19, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 86344000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).