4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine

C44H55N4+ — CID 67799600

About 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 67799600) has the molecular formula C44H55N4+ and a molecular weight of 639.95 g/mol. Its IUPAC name is 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 67799600
• Molecular Formula: C44H55N4+
• Molecular Weight: 639.95 g/mol
• Exact Mass: 639.44
• IUPAC Name: 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: CCCCCCCCCCCCCCCCCc1cc[n+](Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
• InChI: InChI=1S/C44H55N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-37-28-32-48(33-29-37)36-38-24-26-39(27-25-38)40-34-43(41-22-17-19-30-45-41)47-44(35-40)42-23-18-20-31-46-42/h17-20,22-35H,2-16,21,36H2,1H3/q+1
• InChIKey: BFFKEFZYZFBJGU-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 42.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.95
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 67799600) is 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCCCCCCc1cc[n+](Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.

What is the InChIKey of 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is BFFKEFZYZFBJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-37-28-32-48(33-29-37)36-38-24-26-39(27-25-38)40-34-43(41-22-17-19-30-45-41)47-44(35-40)42-23-18-20-31-46-42/h17-20,22-35H,2-16,21,36H2,1H3/q+1.

What are the key properties of 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 639.95 g/mol, XLogP of 11.62, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-heptadecylpyridin-1-ium-1-yl)methyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 67799600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).