1-octadecan-4-ylimidazole

C21H40N2 — CID 174516132

IUPAC1-octadecan-4-ylimidazole
SMILESCCCCCCCCCCCCCCC(CCC)n1ccnc1
InChIInChI=1S/C21H40N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)23-19-18-22-20-23/h18-21H,3-17H2,1-2H3
InChIKeyLWUDHSYVORTEQU-UHFFFAOYSA-N
MW320.56 g/mol
LogP7.32
Rot. Bonds16

About 1-octadecan-4-ylimidazole

1-octadecan-4-ylimidazole (PubChem CID 174516132) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-octadecan-4-ylimidazole.

Molecular Properties

Compound Name1-octadecan-4-ylimidazole
PubChem CID174516132
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC Name1-octadecan-4-ylimidazole
SMILESCCCCCCCCCCCCCCC(CCC)n1ccnc1
InChIInChI=1S/C21H40N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)23-19-18-22-20-23/h18-21H,3-17H2,1-2H3
InChIKeyLWUDHSYVORTEQU-UHFFFAOYSA-N
XLogP7.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-hexan-3-ylimidazole
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1-(1-phenyltridecan-3-yl)imidazole
CID 69387283
1-heptan-3-ylimidazole;hydrobromide
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fluoromethane;1-heptan-2-ylimidazole
CID 174715360
7-imidazol-1-yl-1-thiophen-2-yldecan-1-one
CID 23365334
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yltridecanoic acid
CID 69479791
3-imidazol-1-yl-N-propyloctanamide
CID 67900552
formic acid;1-octan-2-ylimidazole
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Frequently Asked Questions

What is the IUPAC name of 1-octadecan-4-ylimidazole?
The IUPAC name of 1-octadecan-4-ylimidazole (CID 174516132) is 1-octadecan-4-ylimidazole.
What is the SMILES notation for 1-octadecan-4-ylimidazole?
The canonical SMILES for 1-octadecan-4-ylimidazole is CCCCCCCCCCCCCCC(CCC)n1ccnc1.
What is the InChIKey of 1-octadecan-4-ylimidazole?
The InChIKey is LWUDHSYVORTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)23-19-18-22-20-23/h18-21H,3-17H2,1-2H3.
What are the key properties of 1-octadecan-4-ylimidazole?
1-octadecan-4-ylimidazole has a molecular weight of 320.56 g/mol, XLogP of 7.32, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecan-4-ylimidazole is sourced from PubChem (CID 174516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).