2-heptacosan-9-yl-1-propan-2-ylimidazole

C33H64N2 — CID 69405884

IUPAC2-heptacosan-9-yl-1-propan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1nccn1C(C)C
InChIInChI=1S/C33H64N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(27-25-23-12-10-8-6-2)33-34-29-30-35(33)31(3)4/h29-32H,5-28H2,1-4H3
InChIKeyWADBESJIPBKCIQ-UHFFFAOYSA-N
MW488.89 g/mol
LogP11.95
Rot. Bonds26

About 2-heptacosan-9-yl-1-propan-2-ylimidazole

2-heptacosan-9-yl-1-propan-2-ylimidazole (PubChem CID 69405884) has the molecular formula C33H64N2 and a molecular weight of 488.89 g/mol. Its IUPAC name is 2-heptacosan-9-yl-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-heptacosan-9-yl-1-propan-2-ylimidazole
PubChem CID69405884
Molecular FormulaC33H64N2
Molecular Weight488.89 g/mol
Exact Mass488.51
IUPAC Name2-heptacosan-9-yl-1-propan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1nccn1C(C)C
InChIInChI=1S/C33H64N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(27-25-23-12-10-8-6-2)33-34-29-30-35(33)31(3)4/h29-32H,5-28H2,1-4H3
InChIKeyWADBESJIPBKCIQ-UHFFFAOYSA-N
XLogP11.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 511.95
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-propan-2-yl-2-tridecan-3-ylimidazole
CID 69408158
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
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
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-dodecan-2-yl-1-propan-2-ylimidazole
CID 69408274
1-heptadecan-2-yl-2-nonan-5-ylimidazole
CID 69408665

Frequently Asked Questions

What is the IUPAC name of 2-heptacosan-9-yl-1-propan-2-ylimidazole?
The IUPAC name of 2-heptacosan-9-yl-1-propan-2-ylimidazole (CID 69405884) is 2-heptacosan-9-yl-1-propan-2-ylimidazole.
What is the SMILES notation for 2-heptacosan-9-yl-1-propan-2-ylimidazole?
The canonical SMILES for 2-heptacosan-9-yl-1-propan-2-ylimidazole is CCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1nccn1C(C)C.
What is the InChIKey of 2-heptacosan-9-yl-1-propan-2-ylimidazole?
The InChIKey is WADBESJIPBKCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(27-25-23-12-10-8-6-2)33-34-29-30-35(33)31(3)4/h29-32H,5-28H2,1-4H3.
What are the key properties of 2-heptacosan-9-yl-1-propan-2-ylimidazole?
2-heptacosan-9-yl-1-propan-2-ylimidazole has a molecular weight of 488.89 g/mol, XLogP of 11.95, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptacosan-9-yl-1-propan-2-ylimidazole is sourced from PubChem (CID 69405884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).