1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate

C17H35BrN2O — CID 139196781

IUPAC1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate
SMILESCCCCCCn1c[n+](CCCCCC)c(C)c1C.O.[Br-]
InChIInChI=1S/C17H33N2.BrH.H2O/c1-5-7-9-11-13-18-15-19(17(4)16(18)3)14-12-10-8-6-2;;/h15H,5-14H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyRACCILPMNOSQCE-UHFFFAOYSA-M
MW363.38 g/mol
LogP0.73
Rot. Bonds10

About 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate

1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate (PubChem CID 139196781) has the molecular formula C17H35BrN2O and a molecular weight of 363.38 g/mol. Its IUPAC name is 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate.

Molecular Properties

Compound Name1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate
PubChem CID139196781
Molecular FormulaC17H35BrN2O
Molecular Weight363.38 g/mol
Exact Mass362.19
IUPAC Name1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate
SMILESCCCCCCn1c[n+](CCCCCC)c(C)c1C.O.[Br-]
InChIInChI=1S/C17H33N2.BrH.H2O/c1-5-7-9-11-13-18-15-19(17(4)16(18)3)14-12-10-8-6-2;;/h15H,5-14H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyRACCILPMNOSQCE-UHFFFAOYSA-M
XLogP0.73
TPSA40.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate?
The IUPAC name of 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate (CID 139196781) is 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate.
What is the SMILES notation for 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate?
The canonical SMILES for 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate is CCCCCCn1c[n+](CCCCCC)c(C)c1C.O.[Br-].
What is the InChIKey of 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate?
The InChIKey is RACCILPMNOSQCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.BrH.H2O/c1-5-7-9-11-13-18-15-19(17(4)16(18)3)14-12-10-8-6-2;;/h15H,5-14H2,1-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate?
1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate has a molecular weight of 363.38 g/mol, XLogP of 0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-4,5-dimethylimidazol-1-ium;bromide;hydrate is sourced from PubChem (CID 139196781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).