7-pyridin-1-ium-1-ylheptanoate

C12H17NO2 — CID 172697188

IUPAC7-pyridin-1-ium-1-ylheptanoate
SMILESO=C([O-])CCCCCC[n+]1ccccc1
InChIInChI=1S/C12H17NO2/c14-12(15)8-4-1-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyCLZOZKIASNYTEW-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.67
Rot. Bonds7

About 7-pyridin-1-ium-1-ylheptanoate

7-pyridin-1-ium-1-ylheptanoate (PubChem CID 172697188) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 7-pyridin-1-ium-1-ylheptanoate.

Molecular Properties

Compound Name7-pyridin-1-ium-1-ylheptanoate
PubChem CID172697188
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name7-pyridin-1-ium-1-ylheptanoate
SMILESO=C([O-])CCCCCC[n+]1ccccc1
InChIInChI=1S/C12H17NO2/c14-12(15)8-4-1-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyCLZOZKIASNYTEW-UHFFFAOYSA-N
XLogP0.67
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.67
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

8-pyridin-1-ium-1-yloctanoate
CID 10489175
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 7-pyridin-1-ium-1-ylheptanoate?
The IUPAC name of 7-pyridin-1-ium-1-ylheptanoate (CID 172697188) is 7-pyridin-1-ium-1-ylheptanoate.
What is the SMILES notation for 7-pyridin-1-ium-1-ylheptanoate?
The canonical SMILES for 7-pyridin-1-ium-1-ylheptanoate is O=C([O-])CCCCCC[n+]1ccccc1.
What is the InChIKey of 7-pyridin-1-ium-1-ylheptanoate?
The InChIKey is CLZOZKIASNYTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(15)8-4-1-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,1-2,4-5,8-9H2.
What are the key properties of 7-pyridin-1-ium-1-ylheptanoate?
7-pyridin-1-ium-1-ylheptanoate has a molecular weight of 207.27 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-1-ium-1-ylheptanoate is sourced from PubChem (CID 172697188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).