4-(3-pyridin-1-ium-1-ylpropyl)phenolate

C14H15NO — CID 101142050

IUPAC4-(3-pyridin-1-ium-1-ylpropyl)phenolate
SMILES[O-]c1ccc(CCC[n+]2ccccc2)cc1
InChIInChI=1S/C14H15NO/c16-14-8-6-13(7-9-14)5-4-12-15-10-2-1-3-11-15/h1-3,6-11H,4-5,12H2
InChIKeyDHVGYHJWUAJAOI-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.68
Rot. Bonds4

About 4-(3-pyridin-1-ium-1-ylpropyl)phenolate

4-(3-pyridin-1-ium-1-ylpropyl)phenolate (PubChem CID 101142050) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(3-pyridin-1-ium-1-ylpropyl)phenolate.

Molecular Properties

Compound Name4-(3-pyridin-1-ium-1-ylpropyl)phenolate
PubChem CID101142050
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-(3-pyridin-1-ium-1-ylpropyl)phenolate
SMILES[O-]c1ccc(CCC[n+]2ccccc2)cc1
InChIInChI=1S/C14H15NO/c16-14-8-6-13(7-9-14)5-4-12-15-10-2-1-3-11-15/h1-3,6-11H,4-5,12H2
InChIKeyDHVGYHJWUAJAOI-UHFFFAOYSA-N
XLogP1.68
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-butylphenyl)butyl]pyridin-1-ium
CID 157420340
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
CID 23338438
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
CID 45047883
perchloric acid;1-(5-pyridin-1-ium-1-ylpentyl)pyridin-1-ium
CID 126957010
1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
CID 4262291
1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
CID 18725022
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
CID 69395503

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-1-ium-1-ylpropyl)phenolate?
The IUPAC name of 4-(3-pyridin-1-ium-1-ylpropyl)phenolate (CID 101142050) is 4-(3-pyridin-1-ium-1-ylpropyl)phenolate.
What is the SMILES notation for 4-(3-pyridin-1-ium-1-ylpropyl)phenolate?
The canonical SMILES for 4-(3-pyridin-1-ium-1-ylpropyl)phenolate is [O-]c1ccc(CCC[n+]2ccccc2)cc1.
What is the InChIKey of 4-(3-pyridin-1-ium-1-ylpropyl)phenolate?
The InChIKey is DHVGYHJWUAJAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c16-14-8-6-13(7-9-14)5-4-12-15-10-2-1-3-11-15/h1-3,6-11H,4-5,12H2.
What are the key properties of 4-(3-pyridin-1-ium-1-ylpropyl)phenolate?
4-(3-pyridin-1-ium-1-ylpropyl)phenolate has a molecular weight of 213.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-1-ium-1-ylpropyl)phenolate is sourced from PubChem (CID 101142050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).