4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate

C17H16N2O5 — CID 139198568

IUPAC4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
SMILESO.O=C(O)c1ccc(O)cc1.[O-][n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C10H8N2O.C7H6O3.H2O/c13-12-7-3-10(4-8-12)9-1-5-11-6-2-9;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,8H,(H,9,10);1H2
InChIKeyRBAXGEFLWKZURL-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.65
Rot. Bonds2

About 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate

4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate (PubChem CID 139198568) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate.

Molecular Properties

Compound Name4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
PubChem CID139198568
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
SMILESO.O=C(O)c1ccc(O)cc1.[O-][n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C10H8N2O.C7H6O3.H2O/c13-12-7-3-10(4-8-12)9-1-5-11-6-2-9;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,8H,(H,9,10);1H2
InChIKeyRBAXGEFLWKZURL-UHFFFAOYSA-N
XLogP1.65
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate?
The IUPAC name of 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate (CID 139198568) is 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate.
What is the SMILES notation for 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate?
The canonical SMILES for 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate is O.O=C(O)c1ccc(O)cc1.[O-][n+]1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate?
The InChIKey is RBAXGEFLWKZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O.C7H6O3.H2O/c13-12-7-3-10(4-8-12)9-1-5-11-6-2-9;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,8H,(H,9,10);1H2.
What are the key properties of 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate?
4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate has a molecular weight of 328.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate is sourced from PubChem (CID 139198568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).