1-ethyl-2,3-dimethylimidazol-3-ium bromide

C7H13BrN2 — CID 2734240

IUPAC1-ethyl-2,3-dimethylimidazol-3-ium bromide
SMILESCCn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyGITMVCYKHULLDM-UHFFFAOYSA-M
MW205.10 g/mol
LogP-2.36
Rot. Bonds1

About 1-ethyl-2,3-dimethylimidazol-3-ium bromide

1-ethyl-2,3-dimethylimidazol-3-ium bromide (PubChem CID 2734240) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazol-3-ium bromide
PubChem CID2734240
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name1-ethyl-2,3-dimethylimidazol-3-ium bromide
SMILESCCn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyGITMVCYKHULLDM-UHFFFAOYSA-M
XLogP-2.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 5-2.36
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-2,3-dimethylimidazol-3-ium bromide?
The IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium bromide (CID 2734240) is 1-ethyl-2,3-dimethylimidazol-3-ium bromide.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazol-3-ium bromide?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazol-3-ium bromide is CCn1cc[n+](C)c1C.[Br-].
What is the InChIKey of 1-ethyl-2,3-dimethylimidazol-3-ium bromide?
The InChIKey is GITMVCYKHULLDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2,3-dimethylimidazol-3-ium bromide?
1-ethyl-2,3-dimethylimidazol-3-ium bromide has a molecular weight of 205.10 g/mol, XLogP of -2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazol-3-ium bromide is sourced from PubChem (CID 2734240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).