1-heptadecan-2-yl-2-icosan-5-ylimidazole

C40H78N2 — CID 69405670

IUPAC1-heptadecan-2-yl-2-icosan-5-ylimidazole
SMILESCCCCCCCCCCCCCCCC(CCCC)c1nccn1C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-38(4)42-37-36-41-40(42)39(34-10-7-3)35-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h36-39H,5-35H2,1-4H3
InChIKeyRAUBGTMBHCAVQV-UHFFFAOYSA-N
MW587.08 g/mol
LogP14.68
Rot. Bonds33

About 1-heptadecan-2-yl-2-icosan-5-ylimidazole

1-heptadecan-2-yl-2-icosan-5-ylimidazole (PubChem CID 69405670) has the molecular formula C40H78N2 and a molecular weight of 587.08 g/mol. Its IUPAC name is 1-heptadecan-2-yl-2-icosan-5-ylimidazole.

Molecular Properties

Compound Name1-heptadecan-2-yl-2-icosan-5-ylimidazole
PubChem CID69405670
Molecular FormulaC40H78N2
Molecular Weight587.08 g/mol
Exact Mass586.62
IUPAC Name1-heptadecan-2-yl-2-icosan-5-ylimidazole
SMILESCCCCCCCCCCCCCCCC(CCCC)c1nccn1C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-38(4)42-37-36-41-40(42)39(34-10-7-3)35-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h36-39H,5-35H2,1-4H3
InChIKeyRAUBGTMBHCAVQV-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-heptadecan-2-yl-2-nonan-5-ylimidazole
CID 69408665
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-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
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-heptadecan-2-yl-2-icosan-5-ylimidazole?
The IUPAC name of 1-heptadecan-2-yl-2-icosan-5-ylimidazole (CID 69405670) is 1-heptadecan-2-yl-2-icosan-5-ylimidazole.
What is the SMILES notation for 1-heptadecan-2-yl-2-icosan-5-ylimidazole?
The canonical SMILES for 1-heptadecan-2-yl-2-icosan-5-ylimidazole is CCCCCCCCCCCCCCCC(CCCC)c1nccn1C(C)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecan-2-yl-2-icosan-5-ylimidazole?
The InChIKey is RAUBGTMBHCAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-38(4)42-37-36-41-40(42)39(34-10-7-3)35-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h36-39H,5-35H2,1-4H3.
What are the key properties of 1-heptadecan-2-yl-2-icosan-5-ylimidazole?
1-heptadecan-2-yl-2-icosan-5-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 1-heptadecan-2-yl-2-icosan-5-ylimidazole is sourced from PubChem (CID 69405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).