2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid

C24H34NO2+ — CID 69479552

IUPAC2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-11-17-22(24(26)27)21-16-12-13-18-23(21)25-19-14-10-15-20-25/h10,12-16,18-20,22H,2-9,11,17H2,1H3/p+1
InChIKeyCDXGETRKJLWPGD-UHFFFAOYSA-O
MW368.54 g/mol
LogP6.05
Rot. Bonds13

About 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid

2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid (PubChem CID 69479552) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid.

Molecular Properties

Compound Name2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
PubChem CID69479552
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-11-17-22(24(26)27)21-16-12-13-18-23(21)25-19-14-10-15-20-25/h10,12-16,18-20,22H,2-9,11,17H2,1H3/p+1
InChIKeyCDXGETRKJLWPGD-UHFFFAOYSA-O
XLogP6.05
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
CID 69480674
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
2-(1-benzofuran-3-yl)octanoic acid
CID 66764434
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
CID 137441055

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid?
The IUPAC name of 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid (CID 69479552) is 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid.
What is the SMILES notation for 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid?
The canonical SMILES for 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid is CCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1.
What is the InChIKey of 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid?
The InChIKey is CDXGETRKJLWPGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-11-17-22(24(26)27)21-16-12-13-18-23(21)25-19-14-10-15-20-25/h10,12-16,18-20,22H,2-9,11,17H2,1H3/p+1.
What are the key properties of 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid?
2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid has a molecular weight of 368.54 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid is sourced from PubChem (CID 69479552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).