1,1-dipyridin-4-ylhexadecan-2-one

C26H38N2O — CID 69340505

IUPAC1,1-dipyridin-4-ylhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C(c1ccncc1)c1ccncc1
InChIInChI=1S/C26H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(29)26(23-15-19-27-20-16-23)24-17-21-28-22-18-24/h15-22,26H,2-14H2,1H3
InChIKeyJZVBDWMDUMZSLG-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.27
Rot. Bonds16

About 1,1-dipyridin-4-ylhexadecan-2-one

1,1-dipyridin-4-ylhexadecan-2-one (PubChem CID 69340505) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 1,1-dipyridin-4-ylhexadecan-2-one.

Molecular Properties

Compound Name1,1-dipyridin-4-ylhexadecan-2-one
PubChem CID69340505
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name1,1-dipyridin-4-ylhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C(c1ccncc1)c1ccncc1
InChIInChI=1S/C26H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(29)26(23-15-19-27-20-16-23)24-17-21-28-22-18-24/h15-22,26H,2-14H2,1H3
InChIKeyJZVBDWMDUMZSLG-UHFFFAOYSA-N
XLogP7.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
1-pyridin-4-ylhexadecan-1-one
CID 102412701
1-pyridin-4-yltridecan-1-ol
CID 63410309
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
3-phenyltetradecan-4-one
CID 114968845
2-methylhexadecan-3-one
CID 58030381
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
bis(1-pyridin-4-ylpropyl) nonanedioate
CID 139624049
4-[(5S,6S)-6-pyridin-4-yldecan-5-yl]pyridine
CID 125129263
bis(dodecanoic acid);pyrazine
CID 139195059
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
3-pyridin-2-yldecan-4-one
CID 151300777

Frequently Asked Questions

What is the IUPAC name of 1,1-dipyridin-4-ylhexadecan-2-one?
The IUPAC name of 1,1-dipyridin-4-ylhexadecan-2-one (CID 69340505) is 1,1-dipyridin-4-ylhexadecan-2-one.
What is the SMILES notation for 1,1-dipyridin-4-ylhexadecan-2-one?
The canonical SMILES for 1,1-dipyridin-4-ylhexadecan-2-one is CCCCCCCCCCCCCCC(=O)C(c1ccncc1)c1ccncc1.
What is the InChIKey of 1,1-dipyridin-4-ylhexadecan-2-one?
The InChIKey is JZVBDWMDUMZSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(29)26(23-15-19-27-20-16-23)24-17-21-28-22-18-24/h15-22,26H,2-14H2,1H3.
What are the key properties of 1,1-dipyridin-4-ylhexadecan-2-one?
1,1-dipyridin-4-ylhexadecan-2-one has a molecular weight of 394.60 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipyridin-4-ylhexadecan-2-one is sourced from PubChem (CID 69340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).