1-pyridin-1-ium-1-yloctan-1-one

C13H20NO+ — CID 67125522

IUPAC1-pyridin-1-ium-1-yloctan-1-one
SMILESCCCCCCCC(=O)[n+]1ccccc1
InChIInChI=1S/C13H20NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3/q+1
InChIKeyFLVHCRMIAIIYFH-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.97
Rot. Bonds6

About 1-pyridin-1-ium-1-yloctan-1-one

1-pyridin-1-ium-1-yloctan-1-one (PubChem CID 67125522) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-yloctan-1-one.

Molecular Properties

Compound Name1-pyridin-1-ium-1-yloctan-1-one
PubChem CID67125522
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name1-pyridin-1-ium-1-yloctan-1-one
SMILESCCCCCCCC(=O)[n+]1ccccc1
InChIInChI=1S/C13H20NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3/q+1
InChIKeyFLVHCRMIAIIYFH-UHFFFAOYSA-N
XLogP2.97
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzene;hexadecanoic acid
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benzene;decanoic acid
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methanol;tris(octanoic acid);titanium
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methanol;octadecanoic acid;zinc
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tris(decanoic acid);methyl-λ2-stannane
CID 173077159
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
octadecanoic acid;pyridine
CID 67593140
dodecanoic acid
CID 158187269
henicosane;tetracontanoic acid
CID 175935348
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-yloctan-1-one?
The IUPAC name of 1-pyridin-1-ium-1-yloctan-1-one (CID 67125522) is 1-pyridin-1-ium-1-yloctan-1-one.
What is the SMILES notation for 1-pyridin-1-ium-1-yloctan-1-one?
The canonical SMILES for 1-pyridin-1-ium-1-yloctan-1-one is CCCCCCCC(=O)[n+]1ccccc1.
What is the InChIKey of 1-pyridin-1-ium-1-yloctan-1-one?
The InChIKey is FLVHCRMIAIIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3/q+1.
What are the key properties of 1-pyridin-1-ium-1-yloctan-1-one?
1-pyridin-1-ium-1-yloctan-1-one has a molecular weight of 206.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-yloctan-1-one is sourced from PubChem (CID 67125522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).