4-bromo-2-heptadecyl-5-methyl-1H-imidazole

C21H39BrN2 — CID 101319950

IUPAC4-bromo-2-heptadecyl-5-methyl-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCc1nc(Br)c(C)[nH]1
InChIInChI=1S/C21H39BrN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-19(2)21(22)24-20/h3-18H2,1-2H3,(H,23,24)
InChIKeyCEWBQOYIPJEXPC-UHFFFAOYSA-N
MW399.46 g/mol
LogP7.89
Rot. Bonds16

About 4-bromo-2-heptadecyl-5-methyl-1H-imidazole

4-bromo-2-heptadecyl-5-methyl-1H-imidazole (PubChem CID 101319950) has the molecular formula C21H39BrN2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-bromo-2-heptadecyl-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-bromo-2-heptadecyl-5-methyl-1H-imidazole
PubChem CID101319950
Molecular FormulaC21H39BrN2
Molecular Weight399.46 g/mol
Exact Mass398.23
IUPAC Name4-bromo-2-heptadecyl-5-methyl-1H-imidazole
SMILESCCCCCCCCCCCCCCCCCc1nc(Br)c(C)[nH]1
InChIInChI=1S/C21H39BrN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-19(2)21(22)24-20/h3-18H2,1-2H3,(H,23,24)
InChIKeyCEWBQOYIPJEXPC-UHFFFAOYSA-N
XLogP7.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 57.89
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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Related Compounds

4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
1-(2-decyl-5-methyl-1H-imidazol-4-yl)ethanamine
CID 141279063
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
1-(5-methyl-2-nonyl-1H-imidazol-4-yl)propan-1-amine
CID 141279115
1-(5-methyl-2-undecyl-1H-imidazol-4-yl)propan-1-amine
CID 141279090
2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
CID 139791034
2-butyl-5-methyl-1H-imidazol-4-ol
CID 67585569
4,5-dimethyl-2-octyl-1H-benzimidazole
CID 54123054
6-bromo-2-undecyl-1H-imidazo[4,5-b]pyridine
CID 65426544
5-bromo-6-fluoro-2-octyl-1H-benzimidazole
CID 79631418
(4-bromo-2-butyl-1H-imidazol-5-yl)methyl-hydroxy-oxophosphanium
CID 67884830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-heptadecyl-5-methyl-1H-imidazole?
The IUPAC name of 4-bromo-2-heptadecyl-5-methyl-1H-imidazole (CID 101319950) is 4-bromo-2-heptadecyl-5-methyl-1H-imidazole.
What is the SMILES notation for 4-bromo-2-heptadecyl-5-methyl-1H-imidazole?
The canonical SMILES for 4-bromo-2-heptadecyl-5-methyl-1H-imidazole is CCCCCCCCCCCCCCCCCc1nc(Br)c(C)[nH]1.
What is the InChIKey of 4-bromo-2-heptadecyl-5-methyl-1H-imidazole?
The InChIKey is CEWBQOYIPJEXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39BrN2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-19(2)21(22)24-20/h3-18H2,1-2H3,(H,23,24).
What are the key properties of 4-bromo-2-heptadecyl-5-methyl-1H-imidazole?
4-bromo-2-heptadecyl-5-methyl-1H-imidazole has a molecular weight of 399.46 g/mol, XLogP of 7.89, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-heptadecyl-5-methyl-1H-imidazole is sourced from PubChem (CID 101319950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).