1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide

C13H25BrN2 — CID 167431274

IUPAC1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide
SMILESCCC(C)(C)n1cc[n+](C(C)(C)CC)c1.[Br-]
InChIInChI=1S/C13H25N2.BrH/c1-7-12(3,4)14-9-10-15(11-14)13(5,6)8-2;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyDTSZLVVHOPZKQT-UHFFFAOYSA-M
MW289.26 g/mol
LogP0.07
Rot. Bonds4

About 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide

1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide (PubChem CID 167431274) has the molecular formula C13H25BrN2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide
PubChem CID167431274
Molecular FormulaC13H25BrN2
Molecular Weight289.26 g/mol
Exact Mass288.12
IUPAC Name1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide
SMILESCCC(C)(C)n1cc[n+](C(C)(C)CC)c1.[Br-]
InChIInChI=1S/C13H25N2.BrH/c1-7-12(3,4)14-9-10-15(11-14)13(5,6)8-2;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyDTSZLVVHOPZKQT-UHFFFAOYSA-M
XLogP0.07
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.07
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 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide?
The IUPAC name of 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide (CID 167431274) is 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide?
The canonical SMILES for 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide is CCC(C)(C)n1cc[n+](C(C)(C)CC)c1.[Br-].
What is the InChIKey of 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide?
The InChIKey is DTSZLVVHOPZKQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25N2.BrH/c1-7-12(3,4)14-9-10-15(11-14)13(5,6)8-2;/h9-11H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide?
1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide has a molecular weight of 289.26 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide is sourced from PubChem (CID 167431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).