4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid

C22H35Cl3N2O4 — CID 23200568

IUPAC4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C16H32O2.C6H3Cl3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h2-15H2,1H3,(H,17,18);(H2,10,11)(H,12,13)
InChIKeyHNPXZUFQMMONEI-UHFFFAOYSA-N
MW497.89 g/mol
LogP7.87
Rot. Bonds15

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid (PubChem CID 23200568) has the molecular formula C22H35Cl3N2O4 and a molecular weight of 497.89 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid.

Molecular Properties

Compound Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid
PubChem CID23200568
Molecular FormulaC22H35Cl3N2O4
Molecular Weight497.89 g/mol
Exact Mass496.17
IUPAC Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C16H32O2.C6H3Cl3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h2-15H2,1H3,(H,17,18);(H2,10,11)(H,12,13)
InChIKeyHNPXZUFQMMONEI-UHFFFAOYSA-N
XLogP7.87
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid?
The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid (CID 23200568) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid.
What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid?
The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid?
The InChIKey is HNPXZUFQMMONEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C6H3Cl3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h2-15H2,1H3,(H,17,18);(H2,10,11)(H,12,13).
What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid?
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid has a molecular weight of 497.89 g/mol, XLogP of 7.87, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;hexadecanoic acid is sourced from PubChem (CID 23200568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).