1-heptadecan-2-yl-2-hexan-3-ylimidazole

C26H50N2 — CID 69408677

IUPAC1-heptadecan-2-yl-2-hexan-3-ylimidazole
SMILESCCCCCCCCCCCCCCCC(C)n1ccnc1C(CC)CCC
InChIInChI=1S/C26H50N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(4)28-23-22-27-26(28)25(7-3)20-6-2/h22-25H,5-21H2,1-4H3
InChIKeyYQVOLYMRJXEYHO-UHFFFAOYSA-N
MW390.70 g/mol
LogP9.22
Rot. Bonds19

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

1-heptadecan-2-yl-2-hexan-3-ylimidazole (PubChem CID 69408677) has the molecular formula C26H50N2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-heptadecan-2-yl-2-hexan-3-ylimidazole.

Molecular Properties

Compound Name1-heptadecan-2-yl-2-hexan-3-ylimidazole
PubChem CID69408677
Molecular FormulaC26H50N2
Molecular Weight390.70 g/mol
Exact Mass390.40
IUPAC Name1-heptadecan-2-yl-2-hexan-3-ylimidazole
SMILESCCCCCCCCCCCCCCCC(C)n1ccnc1C(CC)CCC
InChIInChI=1S/C26H50N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(4)28-23-22-27-26(28)25(7-3)20-6-2/h22-25H,5-21H2,1-4H3
InChIKeyYQVOLYMRJXEYHO-UHFFFAOYSA-N
XLogP9.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 59.22
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

2-hexan-3-yl-1-tridecan-2-ylimidazole
CID 69407860
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-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
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 1-heptadecan-2-yl-2-hexan-3-ylimidazole?
The IUPAC name of 1-heptadecan-2-yl-2-hexan-3-ylimidazole (CID 69408677) is 1-heptadecan-2-yl-2-hexan-3-ylimidazole.
What is the SMILES notation for 1-heptadecan-2-yl-2-hexan-3-ylimidazole?
The canonical SMILES for 1-heptadecan-2-yl-2-hexan-3-ylimidazole is CCCCCCCCCCCCCCCC(C)n1ccnc1C(CC)CCC.
What is the InChIKey of 1-heptadecan-2-yl-2-hexan-3-ylimidazole?
The InChIKey is YQVOLYMRJXEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(4)28-23-22-27-26(28)25(7-3)20-6-2/h22-25H,5-21H2,1-4H3.
What are the key properties of 1-heptadecan-2-yl-2-hexan-3-ylimidazole?
1-heptadecan-2-yl-2-hexan-3-ylimidazole has a molecular weight of 390.70 g/mol, XLogP of 9.22, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecan-2-yl-2-hexan-3-ylimidazole is sourced from PubChem (CID 69408677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).