(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

C30H36ClN3O5+2 — CID 135306841

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 135306841) has the molecular formula C30H36ClN3O5+2 and a molecular weight of 554.09 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
• PubChem CID: 135306841
• Molecular Formula: C30H36ClN3O5+2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.23
• IUPAC Name: (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
• SMILES: CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)OCl)cc4)cc3)cc2)CC(C)(C)N1O
• InChI: InChI=1S/C30H36ClN3O5/c1-29(2)19-26(20-30(3,4)34(29)37)38-28(36)25-7-5-22(6-8-25)21-33-16-11-24(12-17-33)23-9-14-32(15-10-23)18-13-27(35)39-31/h5-12,14-17,26,37H,13,18-21H2,1-4H3/q+2
• InChIKey: VPGIMKNFMCRTBF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 83.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 135306841) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)OCl)cc4)cc3)cc2)CC(C)(C)N1O.

What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The InChIKey is VPGIMKNFMCRTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-29(2)19-26(20-30(3,4)34(29)37)38-28(36)25-7-5-22(6-8-25)21-33-16-11-24(12-17-33)23-9-14-32(15-10-23)18-13-27(35)39-31/h5-12,14-17,26,37H,13,18-21H2,1-4H3/q+2.

What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 554.09 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[[4-[1-(3-chlorooxy-3-oxopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 135306841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).