2-nonacosan-12-yl-1-octadecan-2-ylimidazole

C50H98N2 — CID 69409675

IUPAC2-nonacosan-12-yl-1-octadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98N2/c1-5-8-11-14-17-20-22-24-26-28-30-33-36-39-42-45-49(44-41-38-35-31-19-16-13-10-7-3)50-51-46-47-52(50)48(4)43-40-37-34-32-29-27-25-23-21-18-15-12-9-6-2/h46-49H,5-45H2,1-4H3
InChIKeyJUEMEKPTBKDQMZ-UHFFFAOYSA-N
MW727.35 g/mol
LogP18.58
Rot. Bonds43

About 2-nonacosan-12-yl-1-octadecan-2-ylimidazole

2-nonacosan-12-yl-1-octadecan-2-ylimidazole (PubChem CID 69409675) has the molecular formula C50H98N2 and a molecular weight of 727.35 g/mol. Its IUPAC name is 2-nonacosan-12-yl-1-octadecan-2-ylimidazole.

Molecular Properties

Compound Name2-nonacosan-12-yl-1-octadecan-2-ylimidazole
PubChem CID69409675
Molecular FormulaC50H98N2
Molecular Weight727.35 g/mol
Exact Mass726.77
IUPAC Name2-nonacosan-12-yl-1-octadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98N2/c1-5-8-11-14-17-20-22-24-26-28-30-33-36-39-42-45-49(44-41-38-35-31-19-16-13-10-7-3)50-51-46-47-52(50)48(4)43-40-37-34-32-29-27-25-23-21-18-15-12-9-6-2/h46-49H,5-45H2,1-4H3
InChIKeyJUEMEKPTBKDQMZ-UHFFFAOYSA-N
XLogP18.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.35
LogP ≤ 518.58
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-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 2-nonacosan-12-yl-1-octadecan-2-ylimidazole?
The IUPAC name of 2-nonacosan-12-yl-1-octadecan-2-ylimidazole (CID 69409675) is 2-nonacosan-12-yl-1-octadecan-2-ylimidazole.
What is the SMILES notation for 2-nonacosan-12-yl-1-octadecan-2-ylimidazole?
The canonical SMILES for 2-nonacosan-12-yl-1-octadecan-2-ylimidazole is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-nonacosan-12-yl-1-octadecan-2-ylimidazole?
The InChIKey is JUEMEKPTBKDQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2/c1-5-8-11-14-17-20-22-24-26-28-30-33-36-39-42-45-49(44-41-38-35-31-19-16-13-10-7-3)50-51-46-47-52(50)48(4)43-40-37-34-32-29-27-25-23-21-18-15-12-9-6-2/h46-49H,5-45H2,1-4H3.
What are the key properties of 2-nonacosan-12-yl-1-octadecan-2-ylimidazole?
2-nonacosan-12-yl-1-octadecan-2-ylimidazole has a molecular weight of 727.35 g/mol, XLogP of 18.58, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonacosan-12-yl-1-octadecan-2-ylimidazole is sourced from PubChem (CID 69409675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).