1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid

C18H29N3O2 — CID 157351994

IUPAC1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
SMILESCCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccn1
InChIInChI=1S/C12H24N2.C6H5NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;8-6(9)5-3-1-2-4-7-5/h10-11H,3-9,12H2,1-2H3;1-4H,(H,8,9)
InChIKeyBHQLBAAATCMIBU-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.80
Rot. Bonds8

About 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid

1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid (PubChem CID 157351994) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
PubChem CID157351994
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
SMILESCCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccn1
InChIInChI=1S/C12H24N2.C6H5NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;8-6(9)5-3-1-2-4-7-5/h10-11H,3-9,12H2,1-2H3;1-4H,(H,8,9)
InChIKeyBHQLBAAATCMIBU-UHFFFAOYSA-N
XLogP3.80
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid?
The IUPAC name of 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid (CID 157351994) is 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid is CCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccn1.
What is the InChIKey of 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid?
The InChIKey is BHQLBAAATCMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C6H5NO2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;8-6(9)5-3-1-2-4-7-5/h10-11H,3-9,12H2,1-2H3;1-4H,(H,8,9).
What are the key properties of 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid?
1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 157351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).