5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid

C20H28N2O4+2 — CID 20661165

IUPAC5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
SMILESO=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCCOO)cc2)cc1
InChIInChI=1S/C20H26N2O4/c23-20(24)6-2-4-12-22-15-9-19(10-16-22)18-7-13-21(14-8-18)11-3-1-5-17-26-25/h7-10,13-16H,1-6,11-12,17H2/p+2
InChIKeyRAMROSKJHRPXMA-UHFFFAOYSA-P
MW360.45 g/mol
LogP2.84
Rot. Bonds12

About 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid

5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid (PubChem CID 20661165) has the molecular formula C20H28N2O4+2 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
PubChem CID20661165
Molecular FormulaC20H28N2O4+2
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
SMILESO=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCCOO)cc2)cc1
InChIInChI=1S/C20H26N2O4/c23-20(24)6-2-4-12-22-15-9-19(10-16-22)18-7-13-21(14-8-18)11-3-1-5-17-26-25/h7-10,13-16H,1-6,11-12,17H2/p+2
InChIKeyRAMROSKJHRPXMA-UHFFFAOYSA-P
XLogP2.84
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid (CID 20661165) is 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid is O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCCOO)cc2)cc1.
What is the InChIKey of 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid?
The InChIKey is RAMROSKJHRPXMA-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N2O4/c23-20(24)6-2-4-12-22-15-9-19(10-16-22)18-7-13-21(14-8-18)11-3-1-5-17-26-25/h7-10,13-16H,1-6,11-12,17H2/p+2.
What are the key properties of 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid?
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.84, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid is sourced from PubChem (CID 20661165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).