1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide

C11H19BrN2 — CID 134821233

IUPAC1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide
SMILESCC1CCCCC1n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H19N2.BrH/c1-10-5-3-4-6-11(10)13-8-7-12(2)9-13;/h7-11H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXXBGBSHINIWNTO-UHFFFAOYSA-M
MW259.19 g/mol
LogP-0.93
Rot. Bonds1

About 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide

1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide (PubChem CID 134821233) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide
PubChem CID134821233
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide
SMILESCC1CCCCC1n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H19N2.BrH/c1-10-5-3-4-6-11(10)13-8-7-12(2)9-13;/h7-11H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyXXBGBSHINIWNTO-UHFFFAOYSA-M
XLogP-0.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide (CID 134821233) is 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide is CC1CCCCC1n1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide?
The InChIKey is XXBGBSHINIWNTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2.BrH/c1-10-5-3-4-6-11(10)13-8-7-12(2)9-13;/h7-11H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide?
1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide has a molecular weight of 259.19 g/mol, XLogP of -0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylcyclohexyl)imidazol-1-ium bromide is sourced from PubChem (CID 134821233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).