1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide

C8H17BrN2 — CID 121293480

IUPAC1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide
SMILESCCCCN1C=[N+](C)CC1.[Br-]
InChIInChI=1S/C8H17N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyCXDJXZRRKMOZPK-UHFFFAOYSA-M
MW221.14 g/mol
LogP-2.22
Rot. Bonds3

About 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide

1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide (PubChem CID 121293480) has the molecular formula C8H17BrN2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide.

Molecular Properties

Compound Name1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide
PubChem CID121293480
Molecular FormulaC8H17BrN2
Molecular Weight221.14 g/mol
Exact Mass220.06
IUPAC Name1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide
SMILESCCCCN1C=[N+](C)CC1.[Br-]
InChIInChI=1S/C8H17N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyCXDJXZRRKMOZPK-UHFFFAOYSA-M
XLogP-2.22
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 5-2.22
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-N,N-dimethyl-4,5-dihydroimidazol-2-amine
CID 25102671
1,3-Di(propan-2-yl)-4,5-dihydroimidazol-1-ium
CID 499184
Dodecylimidazoline
CID 239364
1-Butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
CID 9794012
1-Butyl-3-methyl-4,5-dihydroimidazol-3-ium
CID 9794013
1-Butyl-4,5-dihydro-1H-imidazole
CID 12386885
Octylimidazoline
CID 17929574
Propylimidazoline
CID 18667842
Decylimidazoline
CID 19978950
Tetramethyleneimidazoline
CID 20185343
Nonylimidazoline
CID 23345662
1,3-Dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium
CID 22002617

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide?
The IUPAC name of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide (CID 121293480) is 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide.
What is the SMILES notation for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide?
The canonical SMILES for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide is CCCCN1C=[N+](C)CC1.[Br-].
What is the InChIKey of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide?
The InChIKey is CXDJXZRRKMOZPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h8H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide?
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide has a molecular weight of 221.14 g/mol, XLogP of -2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-4,5-dihydroimidazol-3-ium bromide is sourced from PubChem (CID 121293480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).