8-pyridin-1-ium-1-yloctanoate

C13H19NO2 — CID 10489175

IUPAC8-pyridin-1-ium-1-yloctanoate
SMILESO=C([O-])CCCCCCC[n+]1ccccc1
InChIInChI=1S/C13H19NO2/c15-13(16)9-5-2-1-3-6-10-14-11-7-4-8-12-14/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyPQZYGHHEQYFRRY-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.06
Rot. Bonds8

About 8-pyridin-1-ium-1-yloctanoate

8-pyridin-1-ium-1-yloctanoate (PubChem CID 10489175) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 8-pyridin-1-ium-1-yloctanoate.

Molecular Properties

Compound Name8-pyridin-1-ium-1-yloctanoate
PubChem CID10489175
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name8-pyridin-1-ium-1-yloctanoate
SMILESO=C([O-])CCCCCCC[n+]1ccccc1
InChIInChI=1S/C13H19NO2/c15-13(16)9-5-2-1-3-6-10-14-11-7-4-8-12-14/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyPQZYGHHEQYFRRY-UHFFFAOYSA-N
XLogP1.06
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-pyridin-1-ium-1-ylheptanoate
CID 172697188
1-hexadecylpyridin-1-ium;4-methoxybutanoate
CID 70638130
perchloric acid;1-(5-pyridin-1-ium-1-ylpentyl)pyridin-1-ium
CID 126957010
tridecanedioate
CID 6994474
(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol;bis(1-hexadecylpyridin-1-ium);octadecanoate;chloride
CID 173354539
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 118645211
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
N-(2-methylpropyl)-6-pyridin-1-ium-1-ylhexanamide
CID 67882668
calcium decanedioate
CID 11637296
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-1-ium-1-yloctanoate?
The IUPAC name of 8-pyridin-1-ium-1-yloctanoate (CID 10489175) is 8-pyridin-1-ium-1-yloctanoate.
What is the SMILES notation for 8-pyridin-1-ium-1-yloctanoate?
The canonical SMILES for 8-pyridin-1-ium-1-yloctanoate is O=C([O-])CCCCCCC[n+]1ccccc1.
What is the InChIKey of 8-pyridin-1-ium-1-yloctanoate?
The InChIKey is PQZYGHHEQYFRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-13(16)9-5-2-1-3-6-10-14-11-7-4-8-12-14/h4,7-8,11-12H,1-3,5-6,9-10H2.
What are the key properties of 8-pyridin-1-ium-1-yloctanoate?
8-pyridin-1-ium-1-yloctanoate has a molecular weight of 221.30 g/mol, XLogP of 1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-1-ium-1-yloctanoate is sourced from PubChem (CID 10489175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).