1-hexadecan-2-yl-2-pentacosan-10-ylimidazole

C44H86N2 — CID 69408468

IUPAC1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-25-27-30-33-36-39-43(38-35-32-28-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-26-24-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3
InChIKeyZGTQUIRVYZCFLJ-UHFFFAOYSA-N
MW643.19 g/mol
LogP16.24
Rot. Bonds37

About 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole

1-hexadecan-2-yl-2-pentacosan-10-ylimidazole (PubChem CID 69408468) has the molecular formula C44H86N2 and a molecular weight of 643.19 g/mol. Its IUPAC name is 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole.

Molecular Properties

Compound Name1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
PubChem CID69408468
Molecular FormulaC44H86N2
Molecular Weight643.19 g/mol
Exact Mass642.68
IUPAC Name1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-25-27-30-33-36-39-43(38-35-32-28-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-26-24-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3
InChIKeyZGTQUIRVYZCFLJ-UHFFFAOYSA-N
XLogP16.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.19
LogP ≤ 516.24
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-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
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
1-pentadecan-2-yl-2-tetratriacontan-17-ylimidazole
CID 69406632
1-heptadecan-2-yl-2-nonan-5-ylimidazole
CID 69408665
1-heptadecan-2-yl-2-icosan-5-ylimidazole
CID 69405670
2-docosan-4-yl-1-pentadecan-2-ylimidazole
CID 69408577
2-docosan-4-yl-1-heptan-2-ylimidazole
CID 69407508

Frequently Asked Questions

What is the IUPAC name of 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole?
The IUPAC name of 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole (CID 69408468) is 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole.
What is the SMILES notation for 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole?
The canonical SMILES for 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole is CCCCCCCCCCCCCCCC(CCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole?
The InChIKey is ZGTQUIRVYZCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-25-27-30-33-36-39-43(38-35-32-28-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-26-24-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3.
What are the key properties of 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole?
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole has a molecular weight of 643.19 g/mol, XLogP of 16.24, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecan-2-yl-2-pentacosan-10-ylimidazole is sourced from PubChem (CID 69408468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).