1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline

C21H29N3O — CID 174389939

IUPAC1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline
SMILESCCCCN1C=CN(CCCC)C1C=O.c1ccc2ncccc2c1
InChIInChI=1S/C12H22N2O.C9H7N/c1-3-5-7-13-9-10-14(8-6-4-2)12(13)11-15;1-2-6-9-8(4-1)5-3-7-10-9/h9-12H,3-8H2,1-2H3;1-7H
InChIKeyLCOVIQNTARKWEJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.44
Rot. Bonds7

About 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline

1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline (PubChem CID 174389939) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline.

Molecular Properties

Compound Name1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline
PubChem CID174389939
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline
SMILESCCCCN1C=CN(CCCC)C1C=O.c1ccc2ncccc2c1
InChIInChI=1S/C12H22N2O.C9H7N/c1-3-5-7-13-9-10-14(8-6-4-2)12(13)11-15;1-2-6-9-8(4-1)5-3-7-10-9/h9-12H,3-8H2,1-2H3;1-7H
InChIKeyLCOVIQNTARKWEJ-UHFFFAOYSA-N
XLogP4.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline?
The IUPAC name of 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline (CID 174389939) is 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline.
What is the SMILES notation for 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline?
The canonical SMILES for 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline is CCCCN1C=CN(CCCC)C1C=O.c1ccc2ncccc2c1.
What is the InChIKey of 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline?
The InChIKey is LCOVIQNTARKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C9H7N/c1-3-5-7-13-9-10-14(8-6-4-2)12(13)11-15;1-2-6-9-8(4-1)5-3-7-10-9/h9-12H,3-8H2,1-2H3;1-7H.
What are the key properties of 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline?
1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline has a molecular weight of 339.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2H-imidazole-2-carbaldehyde;quinoline is sourced from PubChem (CID 174389939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).