bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide

C28H54Br2N4 — CID 70269111

IUPACbis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide
SMILESCCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Br-].[Br-]
InChIInChI=1S/2C14H26N2.2BrH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H
InChIKeyXPQIHXGHLWSTPY-UHFFFAOYSA-N
MW606.58 g/mol
LogP-0.16
Rot. Bonds18

About bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide

bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide (PubChem CID 70269111) has the molecular formula C28H54Br2N4 and a molecular weight of 606.58 g/mol. Its IUPAC name is bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide.

Molecular Properties

Compound Namebis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide
PubChem CID70269111
Molecular FormulaC28H54Br2N4
Molecular Weight606.58 g/mol
Exact Mass604.27
IUPAC Namebis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide
SMILESCCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Br-].[Br-]
InChIInChI=1S/2C14H26N2.2BrH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H
InChIKeyXPQIHXGHLWSTPY-UHFFFAOYSA-N
XLogP-0.16
TPSA33.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
1-butyl-2-[(1-butyl-1H-imidazol-1-ium-2-yl)methyl]-1H-imidazol-1-ium
CID 148919358
2-(2-undecyl-1H-imidazol-1-ium-1-yl)ethanol
CID 154174238
2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
CID 171616022
2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
CID 44660920
ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
CID 158753035
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
sodium;hydride;tridecane
CID 172995973
sodium;octakis(decane);hydride
CID 173398930

Frequently Asked Questions

What is the IUPAC name of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide?
The IUPAC name of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide (CID 70269111) is bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide.
What is the SMILES notation for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide?
The canonical SMILES for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide is CCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Br-].[Br-].
What is the InChIKey of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide?
The InChIKey is XPQIHXGHLWSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26N2.2BrH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H.
What are the key properties of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide?
bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide has a molecular weight of 606.58 g/mol, XLogP of -0.16, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide is sourced from PubChem (CID 70269111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).