2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine

C34H30N6+2 — CID 102482449

About 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine

2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine (PubChem CID 102482449) has the molecular formula C34H30N6+2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine.

Molecular Properties

• Compound Name: 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine
• PubChem CID: 102482449
• Molecular Formula: C34H30N6+2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine
• SMILES: c1ccc(Cn2cc[n+](Cc3c4ccccc4c(C[n+]4ccn(Cc5ccccn5)c4)c4ccccc34)c2)nc1
• InChI: InChI=1S/C34H30N6/c1-2-12-30-29(11-1)33(23-39-19-17-37(25-39)21-27-9-5-7-15-35-27)31-13-3-4-14-32(31)34(30)24-40-20-18-38(26-40)22-28-10-6-8-16-36-28/h1-20,25-26H,21-24H2/q+2
• InChIKey: JTANZRWCOQNWJK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 43.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine?

The IUPAC name of 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine (CID 102482449) is 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine.

What is the SMILES notation for 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine?

The canonical SMILES for 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine is c1ccc(Cn2cc[n+](Cc3c4ccccc4c(C[n+]4ccn(Cc5ccccn5)c4)c4ccccc34)c2)nc1.

What is the InChIKey of 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine?

The InChIKey is JTANZRWCOQNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6/c1-2-12-30-29(11-1)33(23-39-19-17-37(25-39)21-27-9-5-7-15-35-27)31-13-3-4-14-32(31)34(30)24-40-20-18-38(26-40)22-28-10-6-8-16-36-28/h1-20,25-26H,21-24H2/q+2.

What are the key properties of 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine?

2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine has a molecular weight of 522.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine is sourced from PubChem (CID 102482449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).