5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine

C33H32N4+2 — CID 21350961

About 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine

5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine (PubChem CID 21350961) has the molecular formula C33H32N4+2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine.

Molecular Properties

• Compound Name: 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine
• PubChem CID: 21350961
• Molecular Formula: C33H32N4+2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.26
• IUPAC Name: 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine
• SMILES: C[n+]1ccc(-c2cc[n+](CCCCN3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C33H32N4/c1-34-23-17-27(18-24-34)28-19-25-35(26-20-28)21-9-10-22-36-30-13-5-7-15-32(30)37(29-11-3-2-4-12-29)33-16-8-6-14-31(33)36/h2-8,11-20,23-26H,9-10,21-22H2,1H3/q+2
• InChIKey: NLFAFNHOTSKQPG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine?

The IUPAC name of 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine (CID 21350961) is 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine.

What is the SMILES notation for 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine?

The canonical SMILES for 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine is C[n+]1ccc(-c2cc[n+](CCCCN3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)cc1.

What is the InChIKey of 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine?

The InChIKey is NLFAFNHOTSKQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4/c1-34-23-17-27(18-24-34)28-19-25-35(26-20-28)21-9-10-22-36-30-13-5-7-15-32(30)37(29-11-3-2-4-12-29)33-16-8-6-14-31(33)36/h2-8,11-20,23-26H,9-10,21-22H2,1H3/q+2.

What are the key properties of 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine?

5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine has a molecular weight of 484.65 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine is sourced from PubChem (CID 21350961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).