3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium

C36H38N2+2 — CID 72721368

About 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium

3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium (PubChem CID 72721368) has the molecular formula C36H38N2+2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
• PubChem CID: 72721368
• Molecular Formula: C36H38N2+2
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.30
• IUPAC Name: 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
• SMILES: c1ccc(-c2ccc[n+](CCCCc3ccccc3CCCC[n+]3cccc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C36H38N2/c1-3-15-33(16-4-1)35-23-13-27-37(29-35)25-11-9-21-31-19-7-8-20-32(31)22-10-12-26-38-28-14-24-36(30-38)34-17-5-2-6-18-34/h1-8,13-20,23-24,27-30H,9-12,21-22,25-26H2/q+2
• InChIKey: CQPWTAJEVQLWLT-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 7.76 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?

The IUPAC name of 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium (CID 72721368) is 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium.

What is the SMILES notation for 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?

The canonical SMILES for 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium is c1ccc(-c2ccc[n+](CCCCc3ccccc3CCCC[n+]3cccc(-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?

The InChIKey is CQPWTAJEVQLWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2/c1-3-15-33(16-4-1)35-23-13-27-37(29-35)25-11-9-21-31-19-7-8-20-32(31)22-10-12-26-38-28-14-24-36(30-38)34-17-5-2-6-18-34/h1-8,13-20,23-24,27-30H,9-12,21-22,25-26H2/q+2.

What are the key properties of 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?

3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium has a molecular weight of 498.71 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium is sourced from PubChem (CID 72721368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).