1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide

C8H15Br3N2 — CID 11245926

IUPAC1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
SMILESBrBr.CCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C8H15N2.Br2.BrH/c1-3-4-5-10-7-6-9(2)8-10;1-2;/h6-8H,3-5H2,1-2H3;;1H/q+1;;/p-1
InChIKeyMGIBIAFTIAOZCA-UHFFFAOYSA-M
MW378.93 g/mol
LogP-0.19
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide

1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide (PubChem CID 11245926) has the molecular formula C8H15Br3N2 and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
PubChem CID11245926
Molecular FormulaC8H15Br3N2
Molecular Weight378.93 g/mol
Exact Mass375.88
IUPAC Name1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
SMILESBrBr.CCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C8H15N2.Br2.BrH/c1-3-4-5-10-7-6-9(2)8-10;1-2;/h6-8H,3-5H2,1-2H3;;1H/q+1;;/p-1
InChIKeyMGIBIAFTIAOZCA-UHFFFAOYSA-M
XLogP-0.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 5-0.19
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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Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-butyl-3-methylimidazol-3-ium;dioxo-λ5-phosphane;molybdenum;bromide
CID 174105718
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide (CID 11245926) is 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide is BrBr.CCCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide?
The InChIKey is MGIBIAFTIAOZCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.Br2.BrH/c1-3-4-5-10-7-6-9(2)8-10;1-2;/h6-8H,3-5H2,1-2H3;;1H/q+1;;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide?
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide has a molecular weight of 378.93 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide is sourced from PubChem (CID 11245926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).