2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde

C22H15NO3 — CID 86299711

IUPAC2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde
SMILESO=Cc1cc(-c2cccc3cccc(-c4cc[n+]([O-])cc4)c23)ccc1O
InChIInChI=1S/C22H15NO3/c24-14-18-13-17(7-8-21(18)25)20-6-2-4-16-3-1-5-19(22(16)20)15-9-11-23(26)12-10-15/h1-14,25H
InChIKeyZRHQRIVJWLACNQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.33
Rot. Bonds3

About 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde

2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde (PubChem CID 86299711) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde
PubChem CID86299711
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde
SMILESO=Cc1cc(-c2cccc3cccc(-c4cc[n+]([O-])cc4)c23)ccc1O
InChIInChI=1S/C22H15NO3/c24-14-18-13-17(7-8-21(18)25)20-6-2-4-16-3-1-5-19(22(16)20)15-9-11-23(26)12-10-15/h1-14,25H
InChIKeyZRHQRIVJWLACNQ-UHFFFAOYSA-N
XLogP4.33
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde?
The IUPAC name of 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde (CID 86299711) is 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde is O=Cc1cc(-c2cccc3cccc(-c4cc[n+]([O-])cc4)c23)ccc1O.
What is the InChIKey of 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde?
The InChIKey is ZRHQRIVJWLACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-14-18-13-17(7-8-21(18)25)20-6-2-4-16-3-1-5-19(22(16)20)15-9-11-23(26)12-10-15/h1-14,25H.
What are the key properties of 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde?
2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde has a molecular weight of 341.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde is sourced from PubChem (CID 86299711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).