1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride

C26H30Cl4N4 — CID 11734241

About 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride

1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride (PubChem CID 11734241) has the molecular formula C26H30Cl4N4 and a molecular weight of 540.37 g/mol. Its IUPAC name is 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride.

Molecular Properties

• Compound Name: 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
• PubChem CID: 11734241
• Molecular Formula: C26H30Cl4N4
• Molecular Weight: 540.37 g/mol
• Exact Mass: 538.12
• IUPAC Name: 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
• SMILES: C[n+]1ccc(-c2cc[n+](CCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C26H30N4.4ClH/c1-27-15-5-23(6-16-27)25-9-19-29(20-10-25)13-3-4-14-30-21-11-26(12-22-30)24-7-17-28(2)18-8-24;;;;/h5-12,15-22H,3-4,13-14H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: MZLFEKIQCGPCCK-UHFFFAOYSA-J
• XLogP: -9.26
• TPSA: 15.52 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.37
LogP ≤ 5	-9.26
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 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride?

The IUPAC name of 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride (CID 11734241) is 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride.

What is the SMILES notation for 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride?

The canonical SMILES for 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride is C[n+]1ccc(-c2cc[n+](CCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride?

The InChIKey is MZLFEKIQCGPCCK-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H30N4.4ClH/c1-27-15-5-23(6-16-27)25-9-19-29(20-10-25)13-3-4-14-30-21-11-26(12-22-30)24-7-17-28(2)18-8-24;;;;/h5-12,15-22H,3-4,13-14H2,1-2H3;4*1H/q+4;;;;/p-4.

What are the key properties of 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride?

1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride has a molecular weight of 540.37 g/mol, XLogP of -9.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride is sourced from PubChem (CID 11734241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).