4-pyridin-1-ium-1-ylnonan-5-one iodide

C14H22INO — CID 71440990

IUPAC4-pyridin-1-ium-1-ylnonan-5-one iodide
SMILESCCCCC(=O)C(CCC)[n+]1ccccc1.[I-]
InChIInChI=1S/C14H22NO.HI/c1-3-5-10-14(16)13(9-4-2)15-11-7-6-8-12-15;/h6-8,11-13H,3-5,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOHUYGEPTDYJVTE-UHFFFAOYSA-M
MW347.24 g/mol
LogP0.08
Rot. Bonds7

About 4-pyridin-1-ium-1-ylnonan-5-one iodide

4-pyridin-1-ium-1-ylnonan-5-one iodide (PubChem CID 71440990) has the molecular formula C14H22INO and a molecular weight of 347.24 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-ylnonan-5-one iodide.

Molecular Properties

Compound Name4-pyridin-1-ium-1-ylnonan-5-one iodide
PubChem CID71440990
Molecular FormulaC14H22INO
Molecular Weight347.24 g/mol
Exact Mass347.07
IUPAC Name4-pyridin-1-ium-1-ylnonan-5-one iodide
SMILESCCCCC(=O)C(CCC)[n+]1ccccc1.[I-]
InChIInChI=1S/C14H22NO.HI/c1-3-5-10-14(16)13(9-4-2)15-11-7-6-8-12-15;/h6-8,11-13H,3-5,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOHUYGEPTDYJVTE-UHFFFAOYSA-M
XLogP0.08
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-1-ium-1-ylhenicosanoic acid
CID 87850387
4-propylnonan-5-one
CID 19931333
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-tricosan-6-ylpyridin-1-ium
CID 69386357
4-[(2-chlorophenyl)-hydroxymethyl]nonan-5-one
CID 15416358
1-(1-iodobutyl)pyridin-1-ium
CID 70023007
3-oxo-2-propylheptanal
CID 90932849
1,1-diiodohexan-2-one
CID 12616826
2-methylheptan-3-one;hydrate
CID 176897102
1-pyridin-1-ium-1-yloctan-1-one
CID 67125522
1-hex-1-en-3-ylpyridin-1-ium iodide
CID 23454943
2-chloro-3-oxoheptanoic acid
CID 23089387

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-1-ylnonan-5-one iodide?
The IUPAC name of 4-pyridin-1-ium-1-ylnonan-5-one iodide (CID 71440990) is 4-pyridin-1-ium-1-ylnonan-5-one iodide.
What is the SMILES notation for 4-pyridin-1-ium-1-ylnonan-5-one iodide?
The canonical SMILES for 4-pyridin-1-ium-1-ylnonan-5-one iodide is CCCCC(=O)C(CCC)[n+]1ccccc1.[I-].
What is the InChIKey of 4-pyridin-1-ium-1-ylnonan-5-one iodide?
The InChIKey is OHUYGEPTDYJVTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22NO.HI/c1-3-5-10-14(16)13(9-4-2)15-11-7-6-8-12-15;/h6-8,11-13H,3-5,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-pyridin-1-ium-1-ylnonan-5-one iodide?
4-pyridin-1-ium-1-ylnonan-5-one iodide has a molecular weight of 347.24 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-ylnonan-5-one iodide is sourced from PubChem (CID 71440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).