1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide

C9H17BrN2 — CID 10585696

IUPAC1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide
SMILESCCn1cc[n+](CC(C)C)c1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-4-10-5-6-11(8-10)7-9(2)3;/h5-6,8-9H,4,7H2,1-3H3;1H/q+1;/p-1
InChIKeyFGGOPYXCUKVVJW-UHFFFAOYSA-M
MW233.15 g/mol
LogP-1.54
Rot. Bonds3

About 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide

1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide (PubChem CID 10585696) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide
PubChem CID10585696
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide
SMILESCCn1cc[n+](CC(C)C)c1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-4-10-5-6-11(8-10)7-9(2)3;/h5-6,8-9H,4,7H2,1-3H3;1H/q+1;/p-1
InChIKeyFGGOPYXCUKVVJW-UHFFFAOYSA-M
XLogP-1.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 5-1.54
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-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide (CID 10585696) is 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide is CCn1cc[n+](CC(C)C)c1.[Br-].
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide?
The InChIKey is FGGOPYXCUKVVJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.BrH/c1-4-10-5-6-11(8-10)7-9(2)3;/h5-6,8-9H,4,7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide?
1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide has a molecular weight of 233.15 g/mol, XLogP of -1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide is sourced from PubChem (CID 10585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).