[2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride

C24H20Cl2N3O3P — CID 23021297

About [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride

[2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride (PubChem CID 23021297) has the molecular formula C24H20Cl2N3O3P and a molecular weight of 500.32 g/mol. Its IUPAC name is [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride.

Molecular Properties

• Compound Name: [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride
• PubChem CID: 23021297
• Molecular Formula: C24H20Cl2N3O3P
• Molecular Weight: 500.32 g/mol
• Exact Mass: 499.06
• IUPAC Name: [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride
• SMILES: N#Cc1ccc(-[n+]2ccc(-c3cc[n+](Cc4ccccc4P(=O)(O)O)cc3)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C24H18N3O3P.2ClH/c25-17-19-5-7-23(8-6-19)27-15-11-21(12-16-27)20-9-13-26(14-10-20)18-22-3-1-2-4-24(22)31(28,29)30;;/h1-16H,18H2;2*1H
• InChIKey: WTXMPDZFLNLPBI-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 89.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.32
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride?

The IUPAC name of [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride (CID 23021297) is [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride.

What is the SMILES notation for [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride?

The canonical SMILES for [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride is N#Cc1ccc(-[n+]2ccc(-c3cc[n+](Cc4ccccc4P(=O)(O)O)cc3)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride?

The InChIKey is WTXMPDZFLNLPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N3O3P.2ClH/c25-17-19-5-7-23(8-6-19)27-15-11-21(12-16-27)20-9-13-26(14-10-20)18-22-3-1-2-4-24(22)31(28,29)30;;/h1-16H,18H2;2*1H.

What are the key properties of [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride?

[2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride has a molecular weight of 500.32 g/mol, XLogP of -3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride is sourced from PubChem (CID 23021297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).