1-decyl-2-dodecyl-1H-imidazol-1-ium bromide

C25H49BrN2 — CID 70456762

IUPAC1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCC1=NC=C[NH+]1CCCCCCCCCC.[Br-]
InChIInChI=1S/C25H48N2.BrH/c1-3-5-7-9-11-13-14-15-17-19-21-25-26-22-24-27(25)23-20-18-16-12-10-8-6-4-2;/h22,24H,3-21,23H2,1-2H3;1H
InChIKeyUAKXSPBXYJIUFH-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.21
Rot. Bonds20

About 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide

1-decyl-2-dodecyl-1H-imidazol-1-ium bromide (PubChem CID 70456762) has the molecular formula C25H49BrN2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
PubChem CID70456762
Molecular FormulaC25H49BrN2
Molecular Weight457.59 g/mol
Exact Mass456.31
IUPAC Name1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCC1=NC=C[NH+]1CCCCCCCCCC.[Br-]
InChIInChI=1S/C25H48N2.BrH/c1-3-5-7-9-11-13-14-15-17-19-21-25-26-22-24-27(25)23-20-18-16-12-10-8-6-4-2;/h22,24H,3-21,23H2,1-2H3;1H
InChIKeyUAKXSPBXYJIUFH-UHFFFAOYSA-N
XLogP4.21
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.21
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

2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
CID 18786239
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1,2-Didodecyl-1-ethylimidazol-1-ium chloride
CID 23092161
1,2-Didodecyl-1-ethylimidazol-1-ium
CID 23092162
1,2-Didodecyl-1-methylimidazol-1-ium chloride
CID 23092163
1,2-Didodecyl-1-methylimidazol-1-ium
CID 23092164
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-butyl-1-methyl-1H-imidazol-1-ium bromide
CID 66620666
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
2-Dodecyl-1,1-dimethylimidazol-1-ium
CID 67204780

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide (CID 70456762) is 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide is CCCCCCCCCCCCC1=NC=C[NH+]1CCCCCCCCCC.[Br-].
What is the InChIKey of 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide?
The InChIKey is UAKXSPBXYJIUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2.BrH/c1-3-5-7-9-11-13-14-15-17-19-21-25-26-22-24-27(25)23-20-18-16-12-10-8-6-4-2;/h22,24H,3-21,23H2,1-2H3;1H.
What are the key properties of 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide?
1-decyl-2-dodecyl-1H-imidazol-1-ium bromide has a molecular weight of 457.59 g/mol, XLogP of 4.21, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-dodecyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 70456762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).