1,3-didodecyl-2H-imidazole

C27H54N2 — CID 57237956

IUPAC1,3-didodecyl-2H-imidazole
SMILESCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1
InChIInChI=1S/C27H54N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3
InChIKeyOWTNZQFTJPDTLJ-UHFFFAOYSA-N
MW406.74 g/mol
LogP8.87
Rot. Bonds22

About 1,3-didodecyl-2H-imidazole

1,3-didodecyl-2H-imidazole (PubChem CID 57237956) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1,3-didodecyl-2H-imidazole.

Molecular Properties

Compound Name1,3-didodecyl-2H-imidazole
PubChem CID57237956
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Name1,3-didodecyl-2H-imidazole
SMILESCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1
InChIInChI=1S/C27H54N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3
InChIKeyOWTNZQFTJPDTLJ-UHFFFAOYSA-N
XLogP8.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 58.87
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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Frequently Asked Questions

What is the IUPAC name of 1,3-didodecyl-2H-imidazole?
The IUPAC name of 1,3-didodecyl-2H-imidazole (CID 57237956) is 1,3-didodecyl-2H-imidazole.
What is the SMILES notation for 1,3-didodecyl-2H-imidazole?
The canonical SMILES for 1,3-didodecyl-2H-imidazole is CCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1.
What is the InChIKey of 1,3-didodecyl-2H-imidazole?
The InChIKey is OWTNZQFTJPDTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3.
What are the key properties of 1,3-didodecyl-2H-imidazole?
1,3-didodecyl-2H-imidazole has a molecular weight of 406.74 g/mol, XLogP of 8.87, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecyl-2H-imidazole is sourced from PubChem (CID 57237956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).