4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole

C16H29BrN2 — CID 146377979

IUPAC4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole
SMILESCCCCCCC(C)(CCCCC)c1[nH]cnc1Br
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-15(17)19-13-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyMLPRRHDEHJDWPC-UHFFFAOYSA-N
MW329.33 g/mol
LogP5.98
Rot. Bonds10

About 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole

4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole (PubChem CID 146377979) has the molecular formula C16H29BrN2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole.

Molecular Properties

Compound Name4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole
PubChem CID146377979
Molecular FormulaC16H29BrN2
Molecular Weight329.33 g/mol
Exact Mass328.15
IUPAC Name4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole
SMILESCCCCCCC(C)(CCCCC)c1[nH]cnc1Br
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-15(17)19-13-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyMLPRRHDEHJDWPC-UHFFFAOYSA-N
XLogP5.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.33
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole?
The IUPAC name of 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole (CID 146377979) is 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole.
What is the SMILES notation for 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole?
The canonical SMILES for 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole is CCCCCCC(C)(CCCCC)c1[nH]cnc1Br.
What is the InChIKey of 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole?
The InChIKey is MLPRRHDEHJDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-15(17)19-13-18-14/h13H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole?
4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole has a molecular weight of 329.33 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(6-methyldodecan-6-yl)-1H-imidazole is sourced from PubChem (CID 146377979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).