2-pyridin-1-ium-1-ylhenicosanoic acid

C26H46NO2+ — CID 87850387

IUPAC2-pyridin-1-ium-1-ylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)O)[n+]1ccccc1
InChIInChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(26(28)29)27-23-20-18-21-24-27/h18,20-21,23-25H,2-17,19,22H2,1H3/p+1
InChIKeyOPZWOZWFVYENBY-UHFFFAOYSA-O
MW404.66 g/mol
LogP7.64
Rot. Bonds20

About 2-pyridin-1-ium-1-ylhenicosanoic acid

2-pyridin-1-ium-1-ylhenicosanoic acid (PubChem CID 87850387) has the molecular formula C26H46NO2+ and a molecular weight of 404.66 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylhenicosanoic acid.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylhenicosanoic acid
PubChem CID87850387
Molecular FormulaC26H46NO2+
Molecular Weight404.66 g/mol
Exact Mass404.35
IUPAC Name2-pyridin-1-ium-1-ylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)O)[n+]1ccccc1
InChIInChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(26(28)29)27-23-20-18-21-24-27/h18,20-21,23-25H,2-17,19,22H2,1H3/p+1
InChIKeyOPZWOZWFVYENBY-UHFFFAOYSA-O
XLogP7.64
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.64
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'}

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Related Compounds

1-octacosan-13-ylpyridin-1-ium
CID 69393150
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-tricosan-6-ylpyridin-1-ium
CID 69386357
4-pyridin-1-ium-1-ylnonan-5-one iodide
CID 71440990
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
heptane;2-methylheptadecanoic acid
CID 175511035
2-icosylpropanedioic acid
CID 11582738
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-ylhenicosanoic acid?
The IUPAC name of 2-pyridin-1-ium-1-ylhenicosanoic acid (CID 87850387) is 2-pyridin-1-ium-1-ylhenicosanoic acid.
What is the SMILES notation for 2-pyridin-1-ium-1-ylhenicosanoic acid?
The canonical SMILES for 2-pyridin-1-ium-1-ylhenicosanoic acid is CCCCCCCCCCCCCCCCCCCC(C(=O)O)[n+]1ccccc1.
What is the InChIKey of 2-pyridin-1-ium-1-ylhenicosanoic acid?
The InChIKey is OPZWOZWFVYENBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(26(28)29)27-23-20-18-21-24-27/h18,20-21,23-25H,2-17,19,22H2,1H3/p+1.
What are the key properties of 2-pyridin-1-ium-1-ylhenicosanoic acid?
2-pyridin-1-ium-1-ylhenicosanoic acid has a molecular weight of 404.66 g/mol, XLogP of 7.64, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylhenicosanoic acid is sourced from PubChem (CID 87850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).