4-docosylpyridine-2-carboxylic acid

C28H49NO2 — CID 174759337

IUPAC4-docosylpyridine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccnc(C(=O)O)c1
InChIInChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-29-27(25-26)28(30)31/h23-25H,2-22H2,1H3,(H,30,31)
InChIKeyYNYICEAGIDAOSA-UHFFFAOYSA-N
MW431.71 g/mol
LogP9.14
Rot. Bonds22

About 4-docosylpyridine-2-carboxylic acid

4-docosylpyridine-2-carboxylic acid (PubChem CID 174759337) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 4-docosylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-docosylpyridine-2-carboxylic acid
PubChem CID174759337
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Name4-docosylpyridine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccnc(C(=O)O)c1
InChIInChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-29-27(25-26)28(30)31/h23-25H,2-22H2,1H3,(H,30,31)
InChIKeyYNYICEAGIDAOSA-UHFFFAOYSA-N
XLogP9.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
4-[(dibutylamino)methyl]pyridine-2-carboxylic acid
CID 63880878
4-decoxypyridine-2-carboxylic acid
CID 152529644
(4-octyl-2-pyridinyl)methanol
CID 156538031
4-pentyl-N'-(pyridine-4-carbonyl)pyridine-2-carbohydrazide;hydrochloride
CID 172619042
2-chloro-4-pentadecylpyridine
CID 174517606
1-(4-propyl-2-pyridinyl)ethanone
CID 23003444

Frequently Asked Questions

What is the IUPAC name of 4-docosylpyridine-2-carboxylic acid?
The IUPAC name of 4-docosylpyridine-2-carboxylic acid (CID 174759337) is 4-docosylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-docosylpyridine-2-carboxylic acid?
The canonical SMILES for 4-docosylpyridine-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-docosylpyridine-2-carboxylic acid?
The InChIKey is YNYICEAGIDAOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-29-27(25-26)28(30)31/h23-25H,2-22H2,1H3,(H,30,31).
What are the key properties of 4-docosylpyridine-2-carboxylic acid?
4-docosylpyridine-2-carboxylic acid has a molecular weight of 431.71 g/mol, XLogP of 9.14, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-docosylpyridine-2-carboxylic acid is sourced from PubChem (CID 174759337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).