2-henicosan-6-yl-1-nonadecan-2-ylimidazole

C43H84N2 — CID 69406536

IUPAC2-henicosan-6-yl-1-nonadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H84N2/c1-5-8-11-13-15-17-19-21-22-24-25-27-29-31-34-36-41(4)45-40-39-44-43(45)42(37-33-10-7-3)38-35-32-30-28-26-23-20-18-16-14-12-9-6-2/h39-42H,5-38H2,1-4H3
InChIKeyVOPMOEZGCWDWJQ-UHFFFAOYSA-N
MW629.16 g/mol
LogP15.85
Rot. Bonds36

About 2-henicosan-6-yl-1-nonadecan-2-ylimidazole

2-henicosan-6-yl-1-nonadecan-2-ylimidazole (PubChem CID 69406536) has the molecular formula C43H84N2 and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-henicosan-6-yl-1-nonadecan-2-ylimidazole.

Molecular Properties

Compound Name2-henicosan-6-yl-1-nonadecan-2-ylimidazole
PubChem CID69406536
Molecular FormulaC43H84N2
Molecular Weight629.16 g/mol
Exact Mass628.66
IUPAC Name2-henicosan-6-yl-1-nonadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H84N2/c1-5-8-11-13-15-17-19-21-22-24-25-27-29-31-34-36-41(4)45-40-39-44-43(45)42(37-33-10-7-3)38-35-32-30-28-26-23-20-18-16-14-12-9-6-2/h39-42H,5-38H2,1-4H3
InChIKeyVOPMOEZGCWDWJQ-UHFFFAOYSA-N
XLogP15.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 515.85
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-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468
1-pentadecan-2-yl-2-pentadecan-7-ylimidazole
CID 69405827
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-henicosan-6-yl-1-nonadecan-2-ylimidazole?
The IUPAC name of 2-henicosan-6-yl-1-nonadecan-2-ylimidazole (CID 69406536) is 2-henicosan-6-yl-1-nonadecan-2-ylimidazole.
What is the SMILES notation for 2-henicosan-6-yl-1-nonadecan-2-ylimidazole?
The canonical SMILES for 2-henicosan-6-yl-1-nonadecan-2-ylimidazole is CCCCCCCCCCCCCCCCCC(C)n1ccnc1C(CCCCC)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-henicosan-6-yl-1-nonadecan-2-ylimidazole?
The InChIKey is VOPMOEZGCWDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2/c1-5-8-11-13-15-17-19-21-22-24-25-27-29-31-34-36-41(4)45-40-39-44-43(45)42(37-33-10-7-3)38-35-32-30-28-26-23-20-18-16-14-12-9-6-2/h39-42H,5-38H2,1-4H3.
What are the key properties of 2-henicosan-6-yl-1-nonadecan-2-ylimidazole?
2-henicosan-6-yl-1-nonadecan-2-ylimidazole has a molecular weight of 629.16 g/mol, XLogP of 15.85, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosan-6-yl-1-nonadecan-2-ylimidazole is sourced from PubChem (CID 69406536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).