1,3-di(propan-2-yl)imidazol-1-ium bromide

C9H17BrN2 — CID 12982420

IUPAC1,3-di(propan-2-yl)imidazol-1-ium bromide
SMILESCC(C)n1cc[n+](C(C)C)c1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyMLHLULZHWYTZDP-UHFFFAOYSA-M
MW233.15 g/mol
LogP-1.06
Rot. Bonds2

About 1,3-di(propan-2-yl)imidazol-1-ium bromide

1,3-di(propan-2-yl)imidazol-1-ium bromide (PubChem CID 12982420) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-di(propan-2-yl)imidazol-1-ium bromide
PubChem CID12982420
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name1,3-di(propan-2-yl)imidazol-1-ium bromide
SMILESCC(C)n1cc[n+](C(C)C)c1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyMLHLULZHWYTZDP-UHFFFAOYSA-M
XLogP-1.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-di(propan-2-yl)imidazol-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)imidazol-1-ium bromide?
The IUPAC name of 1,3-di(propan-2-yl)imidazol-1-ium bromide (CID 12982420) is 1,3-di(propan-2-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1,3-di(propan-2-yl)imidazol-1-ium bromide?
The canonical SMILES for 1,3-di(propan-2-yl)imidazol-1-ium bromide is CC(C)n1cc[n+](C(C)C)c1.[Br-].
What is the InChIKey of 1,3-di(propan-2-yl)imidazol-1-ium bromide?
The InChIKey is MLHLULZHWYTZDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.BrH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3-di(propan-2-yl)imidazol-1-ium bromide?
1,3-di(propan-2-yl)imidazol-1-ium bromide has a molecular weight of 233.15 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)imidazol-1-ium bromide is sourced from PubChem (CID 12982420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).