(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride

C28H35Cl2N3O3 — CID 135306811

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride (PubChem CID 135306811) has the molecular formula C28H35Cl2N3O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride.

Molecular Properties

• Compound Name: (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride
• PubChem CID: 135306811
• Molecular Formula: C28H35Cl2N3O3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 531.21
• IUPAC Name: (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride
• SMILES: C[n+]1ccc(-c2cc[n+](Cc3ccc(C(=O)OC4CC(C)(C)N(O)C(C)(C)C4)cc3)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C28H35N3O3.2ClH/c1-27(2)18-25(19-28(3,4)31(27)33)34-26(32)24-8-6-21(7-9-24)20-30-16-12-23(13-17-30)22-10-14-29(5)15-11-22;;/h6-17,25,33H,18-20H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: NRZAOMQAAOLPQV-UHFFFAOYSA-L
• XLogP: -1.91
• TPSA: 57.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride?

The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride (CID 135306811) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride.

What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride?

The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride is C[n+]1ccc(-c2cc[n+](Cc3ccc(C(=O)OC4CC(C)(C)N(O)C(C)(C)C4)cc3)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride?

The InChIKey is NRZAOMQAAOLPQV-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H35N3O3.2ClH/c1-27(2)18-25(19-28(3,4)31(27)33)34-26(32)24-8-6-21(7-9-24)20-30-16-12-23(13-17-30)22-10-14-29(5)15-11-22;;/h6-17,25,33H,18-20H2,1-5H3;2*1H/q+2;;/p-2.

What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride?

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride has a molecular weight of 532.51 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]benzoate dichloride is sourced from PubChem (CID 135306811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).