5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid

C22H36BrNO2 — CID 70373185

IUPAC5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C22H36BrNO2/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-21-20(22(25)26)16-19(23)17-24-21/h16-18H,3-15H2,1-2H3,(H,25,26)
InChIKeyZCQOVWOQYVQDEH-UHFFFAOYSA-N
MW426.44 g/mol
LogP7.42
Rot. Bonds15

About 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid

5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid (PubChem CID 70373185) has the molecular formula C22H36BrNO2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid
PubChem CID70373185
Molecular FormulaC22H36BrNO2
Molecular Weight426.44 g/mol
Exact Mass425.19
IUPAC Name5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C22H36BrNO2/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-21-20(22(25)26)16-19(23)17-24-21/h16-18H,3-15H2,1-2H3,(H,25,26)
InChIKeyZCQOVWOQYVQDEH-UHFFFAOYSA-N
XLogP7.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic 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

5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-2-(carboxymethyl)pyridine-3-carboxylic acid
CID 146050007
2-(aminomethyl)-5-bromopyridine-3-carboxylic acid
CID 165451398
2-amino-5-bromo-N-(5-methylhexyl)pyridine-3-carboxamide
CID 113287868
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
5-bromo-N-(4-methylpentyl)-2-(propylamino)pyridine-3-carboxamide
CID 63499563
2-(6-methylheptyl)benzoic acid
CID 23133407
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid
CID 59700072
2-amino-5-bromo-N-(3-methylbutyl)pyridine-3-carboxamide
CID 62152701
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid (CID 70373185) is 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid is CC(C)CCCCCCCCCCCCCc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid?
The InChIKey is ZCQOVWOQYVQDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrNO2/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-21-20(22(25)26)16-19(23)17-24-21/h16-18H,3-15H2,1-2H3,(H,25,26).
What are the key properties of 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid?
5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(14-methylpentadecyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 70373185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).