4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride

C28H25Cl3N6O4 — CID 158426643

About 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride

4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride (PubChem CID 158426643) has the molecular formula C28H25Cl3N6O4 and a molecular weight of 615.91 g/mol. Its IUPAC name is 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride.

Molecular Properties

• Compound Name: 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
• PubChem CID: 158426643
• Molecular Formula: C28H25Cl3N6O4
• Molecular Weight: 615.91 g/mol
• Exact Mass: 614.10
• IUPAC Name: 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
• SMILES: C[n+]1ccc(-c2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.C[n+]1ccc(-c2ccncc2)cc1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C17H14N4O4.C11H11N2.3ClH/c1-18-8-4-13(5-9-18)14-6-10-19(11-7-14)16-3-2-15(20(22)23)12-17(16)21(24)25;1-13-8-4-11(5-9-13)10-2-6-12-7-3-10;;;/h2-12H,1H3;2-9H,1H3;3*1H/q+2;+1;;;/p-3
• InChIKey: RXCDAGRCYGDRQX-UHFFFAOYSA-K
• XLogP: -5.14
• TPSA: 110.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride?

The IUPAC name of 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride (CID 158426643) is 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride.

What is the SMILES notation for 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride?

The canonical SMILES for 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride is C[n+]1ccc(-c2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.C[n+]1ccc(-c2ccncc2)cc1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride?

The InChIKey is RXCDAGRCYGDRQX-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H14N4O4.C11H11N2.3ClH/c1-18-8-4-13(5-9-18)14-6-10-19(11-7-14)16-3-2-15(20(22)23)12-17(16)21(24)25;1-13-8-4-11(5-9-13)10-2-6-12-7-3-10;;;/h2-12H,1H3;2-9H,1H3;3*1H/q+2;+1;;;/p-3.

What are the key properties of 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride?

4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride has a molecular weight of 615.91 g/mol, XLogP of -5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride is sourced from PubChem (CID 158426643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).