1-imidazol-1-ylicosane-1,4-dione

C23H40N2O2 — CID 59547612

IUPAC1-imidazol-1-ylicosane-1,4-dione
SMILESCCCCCCCCCCCCCCCCC(=O)CCC(=O)n1ccnc1
InChIInChI=1S/C23H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)17-18-23(27)25-20-19-24-21-25/h19-21H,2-18H2,1H3
InChIKeyUMHKNGYBAXVLFE-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.74
Rot. Bonds18

About 1-imidazol-1-ylicosane-1,4-dione

1-imidazol-1-ylicosane-1,4-dione (PubChem CID 59547612) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 1-imidazol-1-ylicosane-1,4-dione.

Molecular Properties

Compound Name1-imidazol-1-ylicosane-1,4-dione
PubChem CID59547612
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name1-imidazol-1-ylicosane-1,4-dione
SMILESCCCCCCCCCCCCCCCCC(=O)CCC(=O)n1ccnc1
InChIInChI=1S/C23H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)17-18-23(27)25-20-19-24-21-25/h19-21H,2-18H2,1H3
InChIKeyUMHKNGYBAXVLFE-UHFFFAOYSA-N
XLogP6.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
1-imidazol-1-yl-2-tetradecylsulfanylethanone
CID 58641080
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
1-imidazol-1-yl-2-sulfanyloctan-1-one
CID 169101743
1-pyrrol-1-yltetradecan-1-one
CID 91591634
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylicosane-1,4-dione?
The IUPAC name of 1-imidazol-1-ylicosane-1,4-dione (CID 59547612) is 1-imidazol-1-ylicosane-1,4-dione.
What is the SMILES notation for 1-imidazol-1-ylicosane-1,4-dione?
The canonical SMILES for 1-imidazol-1-ylicosane-1,4-dione is CCCCCCCCCCCCCCCCC(=O)CCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylicosane-1,4-dione?
The InChIKey is UMHKNGYBAXVLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)17-18-23(27)25-20-19-24-21-25/h19-21H,2-18H2,1H3.
What are the key properties of 1-imidazol-1-ylicosane-1,4-dione?
1-imidazol-1-ylicosane-1,4-dione has a molecular weight of 376.59 g/mol, XLogP of 6.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylicosane-1,4-dione is sourced from PubChem (CID 59547612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).