2-nonacosan-15-yl-1-octan-2-ylimidazole

C40H78N2 — CID 69409721

IUPAC2-nonacosan-15-yl-1-octan-2-ylimidazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1nccn1C(C)CCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-14-16-18-20-22-24-26-28-31-34-39(35-32-29-27-25-23-21-19-17-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-13-10-7-3/h36-39H,5-35H2,1-4H3
InChIKeySTCNYHZGSUJRSL-UHFFFAOYSA-N
MW587.08 g/mol
LogP14.68
Rot. Bonds33

About 2-nonacosan-15-yl-1-octan-2-ylimidazole

2-nonacosan-15-yl-1-octan-2-ylimidazole (PubChem CID 69409721) has the molecular formula C40H78N2 and a molecular weight of 587.08 g/mol. Its IUPAC name is 2-nonacosan-15-yl-1-octan-2-ylimidazole.

Molecular Properties

Compound Name2-nonacosan-15-yl-1-octan-2-ylimidazole
PubChem CID69409721
Molecular FormulaC40H78N2
Molecular Weight587.08 g/mol
Exact Mass586.62
IUPAC Name2-nonacosan-15-yl-1-octan-2-ylimidazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1nccn1C(C)CCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-14-16-18-20-22-24-26-28-31-34-39(35-32-29-27-25-23-21-19-17-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-13-10-7-3/h36-39H,5-35H2,1-4H3
InChIKeySTCNYHZGSUJRSL-UHFFFAOYSA-N
XLogP14.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 514.68
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-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-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-15-yl-1-octan-2-ylimidazole?
The IUPAC name of 2-nonacosan-15-yl-1-octan-2-ylimidazole (CID 69409721) is 2-nonacosan-15-yl-1-octan-2-ylimidazole.
What is the SMILES notation for 2-nonacosan-15-yl-1-octan-2-ylimidazole?
The canonical SMILES for 2-nonacosan-15-yl-1-octan-2-ylimidazole is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1nccn1C(C)CCCCCC.
What is the InChIKey of 2-nonacosan-15-yl-1-octan-2-ylimidazole?
The InChIKey is STCNYHZGSUJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2/c1-5-8-11-14-16-18-20-22-24-26-28-31-34-39(35-32-29-27-25-23-21-19-17-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-13-10-7-3/h36-39H,5-35H2,1-4H3.
What are the key properties of 2-nonacosan-15-yl-1-octan-2-ylimidazole?
2-nonacosan-15-yl-1-octan-2-ylimidazole has a molecular weight of 587.08 g/mol, XLogP of 14.68, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonacosan-15-yl-1-octan-2-ylimidazole is sourced from PubChem (CID 69409721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).