1-nonadecan-2-yl-2-triacontan-12-ylimidazole

C52H102N2 — CID 69403792

IUPAC1-nonadecan-2-yl-2-triacontan-12-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102N2/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-44-47-51(46-43-40-37-33-19-16-13-10-7-3)52-53-48-49-54(52)50(4)45-42-39-36-34-31-29-27-25-23-21-18-15-12-9-6-2/h48-51H,5-47H2,1-4H3
InChIKeySWKWDGHDQKHHFY-UHFFFAOYSA-N
MW755.40 g/mol
LogP19.36
Rot. Bonds45

About 1-nonadecan-2-yl-2-triacontan-12-ylimidazole

1-nonadecan-2-yl-2-triacontan-12-ylimidazole (PubChem CID 69403792) has the molecular formula C52H102N2 and a molecular weight of 755.40 g/mol. Its IUPAC name is 1-nonadecan-2-yl-2-triacontan-12-ylimidazole.

Molecular Properties

Compound Name1-nonadecan-2-yl-2-triacontan-12-ylimidazole
PubChem CID69403792
Molecular FormulaC52H102N2
Molecular Weight755.40 g/mol
Exact Mass754.80
IUPAC Name1-nonadecan-2-yl-2-triacontan-12-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102N2/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-44-47-51(46-43-40-37-33-19-16-13-10-7-3)52-53-48-49-54(52)50(4)45-42-39-36-34-31-29-27-25-23-21-18-15-12-9-6-2/h48-51H,5-47H2,1-4H3
InChIKeySWKWDGHDQKHHFY-UHFFFAOYSA-N
XLogP19.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.40
LogP ≤ 519.36
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
2-henicosan-6-yl-1-nonadecan-2-ylimidazole
CID 69406536
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-nonadecan-2-yl-2-triacontan-12-ylimidazole?
The IUPAC name of 1-nonadecan-2-yl-2-triacontan-12-ylimidazole (CID 69403792) is 1-nonadecan-2-yl-2-triacontan-12-ylimidazole.
What is the SMILES notation for 1-nonadecan-2-yl-2-triacontan-12-ylimidazole?
The canonical SMILES for 1-nonadecan-2-yl-2-triacontan-12-ylimidazole is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)c1nccn1C(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-nonadecan-2-yl-2-triacontan-12-ylimidazole?
The InChIKey is SWKWDGHDQKHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2/c1-5-8-11-14-17-20-22-24-26-28-30-32-35-38-41-44-47-51(46-43-40-37-33-19-16-13-10-7-3)52-53-48-49-54(52)50(4)45-42-39-36-34-31-29-27-25-23-21-18-15-12-9-6-2/h48-51H,5-47H2,1-4H3.
What are the key properties of 1-nonadecan-2-yl-2-triacontan-12-ylimidazole?
1-nonadecan-2-yl-2-triacontan-12-ylimidazole has a molecular weight of 755.40 g/mol, XLogP of 19.36, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecan-2-yl-2-triacontan-12-ylimidazole is sourced from PubChem (CID 69403792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).