4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C28H39F4N2O3S+ — CID 58598957

About 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 58598957) has the molecular formula C28H39F4N2O3S+ and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 58598957
• Molecular Formula: C28H39F4N2O3S+
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.26
• IUPAC Name: 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCCCCCCCCNc1c(F)c(F)c(C=Cc2cc[n+](CCCCS(=O)(=O)O)cc2)c(F)c1F
• InChI: InChI=1S/C28H38F4N2O3S/c1-2-3-4-5-6-7-8-9-10-17-33-28-26(31)24(29)23(25(30)27(28)32)14-13-22-15-19-34(20-16-22)18-11-12-21-38(35,36)37/h13-16,19-20H,2-12,17-18,21H2,1H3,(H,35,36,37)/p+1
• InChIKey: YNFUGQZTNGPRCC-UHFFFAOYSA-O
• XLogP: 7.31
• TPSA: 70.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 58598957) is 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CCCCCCCCCCCNc1c(F)c(F)c(C=Cc2cc[n+](CCCCS(=O)(=O)O)cc2)c(F)c1F.

What is the InChIKey of 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is YNFUGQZTNGPRCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H38F4N2O3S/c1-2-3-4-5-6-7-8-9-10-17-33-28-26(31)24(29)23(25(30)27(28)32)14-13-22-15-19-34(20-16-22)18-11-12-21-38(35,36)37/h13-16,19-20H,2-12,17-18,21H2,1H3,(H,35,36,37)/p+1.

What are the key properties of 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 559.69 g/mol, XLogP of 7.31, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58598957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).