1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid

C14H14NO2+ — CID 66602287

IUPAC1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
SMILESCC(c1ccccc1)[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO2/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h2-11H,1H3/p+1
InChIKeyKZKHSCNUPPAHLJ-UHFFFAOYSA-O
MW228.27 g/mol
LogP2.28
Rot. Bonds3

About 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid

1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid (PubChem CID 66602287) has the molecular formula C14H14NO2+ and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
PubChem CID66602287
Molecular FormulaC14H14NO2+
Molecular Weight228.27 g/mol
Exact Mass228.10
IUPAC Name1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
SMILESCC(c1ccccc1)[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO2/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h2-11H,1H3/p+1
InChIKeyKZKHSCNUPPAHLJ-UHFFFAOYSA-O
XLogP2.28
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
CID 11372071
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
1-sulfidopyridin-1-ium-3-carboxylic acid
CID 141277783
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
benzoic acid;methanol
CID 67901482
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
acetaldehyde;benzoic acid
CID 142179743
5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
CID 159120234
benzoic acid;diphenylmethanamine
CID 3075109
2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
CID 3151110
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
benzoic acid;methanamine
CID 158244769

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid (CID 66602287) is 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid is CC(c1ccccc1)[n+]1cccc(C(=O)O)c1.
What is the InChIKey of 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid?
The InChIKey is KZKHSCNUPPAHLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13NO2/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h2-11H,1H3/p+1.
What are the key properties of 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid?
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 66602287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).