4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate

C28H37F4N3O4 — CID 23524781

About 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate

4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 23524781) has the molecular formula C28H37F4N3O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate
• PubChem CID: 23524781
• Molecular Formula: C28H37F4N3O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.27
• IUPAC Name: 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate
• SMILES: CCCCCCCCCCCC[n+]1ccc(COc2ccccc2NNC(=O)C(F)(F)C(F)(F)C(=O)[O-])cc1
• InChI: InChI=1S/C28H37F4N3O4/c1-2-3-4-5-6-7-8-9-10-13-18-35-19-16-22(17-20-35)21-39-24-15-12-11-14-23(24)33-34-25(36)27(29,30)28(31,32)26(37)38/h11-12,14-17,19-20,33H,2-10,13,18,21H2,1H3,(H-,34,36,37,38)
• InChIKey: GSSWMKTWTJNZAL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The IUPAC name of 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 23524781) is 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate.

What is the SMILES notation for 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The canonical SMILES for 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate is CCCCCCCCCCCC[n+]1ccc(COc2ccccc2NNC(=O)C(F)(F)C(F)(F)C(=O)[O-])cc1.

What is the InChIKey of 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The InChIKey is GSSWMKTWTJNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4N3O4/c1-2-3-4-5-6-7-8-9-10-13-18-35-19-16-22(17-20-35)21-39-24-15-12-11-14-23(24)33-34-25(36)27(29,30)28(31,32)26(37)38/h11-12,14-17,19-20,33H,2-10,13,18,21H2,1H3,(H-,34,36,37,38).

What are the key properties of 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate?

4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 555.61 g/mol, XLogP of 4.94, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 23524781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).