1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium

C39H33N6+3 — CID 15758991

About 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium

1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium (PubChem CID 15758991) has the molecular formula C39H33N6+3 and a molecular weight of 585.74 g/mol. Its IUPAC name is 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
• PubChem CID: 15758991
• Molecular Formula: C39H33N6+3
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.28
• IUPAC Name: 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
• SMILES: c1cc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5ccncc5)cc4)cc(C[n+]4ccc(-c5ccncc5)cc4)c3)cc2)ccn1
• InChI: InChI=1S/C39H33N6/c1-13-40-14-2-34(1)37-7-19-43(20-8-37)28-31-25-32(29-44-21-9-38(10-22-44)35-3-15-41-16-4-35)27-33(26-31)30-45-23-11-39(12-24-45)36-5-17-42-18-6-36/h1-27H,28-30H2/q+3
• InChIKey: FYCCNLKWEKPDJY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 50.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?

The IUPAC name of 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium (CID 15758991) is 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium.

What is the SMILES notation for 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?

The canonical SMILES for 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium is c1cc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5ccncc5)cc4)cc(C[n+]4ccc(-c5ccncc5)cc4)c3)cc2)ccn1.

What is the InChIKey of 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?

The InChIKey is FYCCNLKWEKPDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N6/c1-13-40-14-2-34(1)37-7-19-43(20-8-37)28-31-25-32(29-44-21-9-38(10-22-44)35-3-15-41-16-4-35)27-33(26-31)30-45-23-11-39(12-24-45)36-5-17-42-18-6-36/h1-27H,28-30H2/q+3.

What are the key properties of 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium?

1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 585.74 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 15758991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).