2-hexan-3-yl-1-tridecan-2-ylimidazole

C22H42N2 — CID 69407860

IUPAC2-hexan-3-yl-1-tridecan-2-ylimidazole
SMILESCCCCCCCCCCCC(C)n1ccnc1C(CC)CCC
InChIInChI=1S/C22H42N2/c1-5-8-9-10-11-12-13-14-15-17-20(4)24-19-18-23-22(24)21(7-3)16-6-2/h18-21H,5-17H2,1-4H3
InChIKeyMIJILNWQJKGGLR-UHFFFAOYSA-N
MW334.59 g/mol
LogP7.66
Rot. Bonds15

About 2-hexan-3-yl-1-tridecan-2-ylimidazole

2-hexan-3-yl-1-tridecan-2-ylimidazole (PubChem CID 69407860) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-hexan-3-yl-1-tridecan-2-ylimidazole.

Molecular Properties

Compound Name2-hexan-3-yl-1-tridecan-2-ylimidazole
PubChem CID69407860
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name2-hexan-3-yl-1-tridecan-2-ylimidazole
SMILESCCCCCCCCCCCC(C)n1ccnc1C(CC)CCC
InChIInChI=1S/C22H42N2/c1-5-8-9-10-11-12-13-14-15-17-20(4)24-19-18-23-22(24)21(7-3)16-6-2/h18-21H,5-17H2,1-4H3
InChIKeyMIJILNWQJKGGLR-UHFFFAOYSA-N
XLogP7.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.66
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

1-heptadecan-2-yl-2-hexan-3-ylimidazole
CID 69408677
1-pentadecan-2-yl-2-undecan-3-ylimidazole
CID 69406601
2-docosan-4-yl-1-pentadecan-2-ylimidazole
CID 69408577
2-docosan-4-yl-1-heptan-2-ylimidazole
CID 69407508
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468
1-pentadecan-2-yl-2-pentadecan-7-ylimidazole
CID 69405827
2-henicosan-6-yl-1-nonadecan-2-ylimidazole
CID 69406536
1-nonadecan-2-yl-2-triacontan-12-ylimidazole
CID 69403792

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-1-tridecan-2-ylimidazole?
The IUPAC name of 2-hexan-3-yl-1-tridecan-2-ylimidazole (CID 69407860) is 2-hexan-3-yl-1-tridecan-2-ylimidazole.
What is the SMILES notation for 2-hexan-3-yl-1-tridecan-2-ylimidazole?
The canonical SMILES for 2-hexan-3-yl-1-tridecan-2-ylimidazole is CCCCCCCCCCCC(C)n1ccnc1C(CC)CCC.
What is the InChIKey of 2-hexan-3-yl-1-tridecan-2-ylimidazole?
The InChIKey is MIJILNWQJKGGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-5-8-9-10-11-12-13-14-15-17-20(4)24-19-18-23-22(24)21(7-3)16-6-2/h18-21H,5-17H2,1-4H3.
What are the key properties of 2-hexan-3-yl-1-tridecan-2-ylimidazole?
2-hexan-3-yl-1-tridecan-2-ylimidazole has a molecular weight of 334.59 g/mol, XLogP of 7.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-1-tridecan-2-ylimidazole is sourced from PubChem (CID 69407860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).