1-octadecan-2-yl-2-pentacosan-13-ylimidazole

C46H90N2 — CID 69406789

IUPAC1-octadecan-2-yl-2-pentacosan-13-ylimidazole
SMILESCCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C46H90N2/c1-5-8-11-14-17-20-23-24-25-26-27-30-33-36-39-44(4)48-43-42-47-46(48)45(40-37-34-31-28-21-18-15-12-9-6-2)41-38-35-32-29-22-19-16-13-10-7-3/h42-45H,5-41H2,1-4H3
InChIKeyYCBARGOYFCRMHO-UHFFFAOYSA-N
MW671.24 g/mol
LogP17.02
Rot. Bonds39

About 1-octadecan-2-yl-2-pentacosan-13-ylimidazole

1-octadecan-2-yl-2-pentacosan-13-ylimidazole (PubChem CID 69406789) has the molecular formula C46H90N2 and a molecular weight of 671.24 g/mol. Its IUPAC name is 1-octadecan-2-yl-2-pentacosan-13-ylimidazole.

Molecular Properties

Compound Name1-octadecan-2-yl-2-pentacosan-13-ylimidazole
PubChem CID69406789
Molecular FormulaC46H90N2
Molecular Weight671.24 g/mol
Exact Mass670.71
IUPAC Name1-octadecan-2-yl-2-pentacosan-13-ylimidazole
SMILESCCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C46H90N2/c1-5-8-11-14-17-20-23-24-25-26-27-30-33-36-39-44(4)48-43-42-47-46(48)45(40-37-34-31-28-21-18-15-12-9-6-2)41-38-35-32-29-22-19-16-13-10-7-3/h42-45H,5-41H2,1-4H3
InChIKeyYCBARGOYFCRMHO-UHFFFAOYSA-N
XLogP17.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.24
LogP ≤ 517.02
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
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
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
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-octadecan-2-yl-2-pentacosan-13-ylimidazole?
The IUPAC name of 1-octadecan-2-yl-2-pentacosan-13-ylimidazole (CID 69406789) is 1-octadecan-2-yl-2-pentacosan-13-ylimidazole.
What is the SMILES notation for 1-octadecan-2-yl-2-pentacosan-13-ylimidazole?
The canonical SMILES for 1-octadecan-2-yl-2-pentacosan-13-ylimidazole is CCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 1-octadecan-2-yl-2-pentacosan-13-ylimidazole?
The InChIKey is YCBARGOYFCRMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2/c1-5-8-11-14-17-20-23-24-25-26-27-30-33-36-39-44(4)48-43-42-47-46(48)45(40-37-34-31-28-21-18-15-12-9-6-2)41-38-35-32-29-22-19-16-13-10-7-3/h42-45H,5-41H2,1-4H3.
What are the key properties of 1-octadecan-2-yl-2-pentacosan-13-ylimidazole?
1-octadecan-2-yl-2-pentacosan-13-ylimidazole has a molecular weight of 671.24 g/mol, XLogP of 17.02, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecan-2-yl-2-pentacosan-13-ylimidazole is sourced from PubChem (CID 69406789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).