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

C7H13BrN2 — CID 139210624

IUPAC1-ethyl-1,2-dimethylimidazol-1-ium bromide
SMILESCC[N+]1(C)C=CN=C1C.[Br-]
InChIInChI=1S/C7H13N2.BrH/c1-4-9(3)6-5-8-7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyQQPAZPLWPDPFGU-UHFFFAOYSA-M
MW205.10 g/mol
LogP-1.64
Rot. Bonds1

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

1-ethyl-1,2-dimethylimidazol-1-ium bromide (PubChem CID 139210624) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 1-ethyl-1,2-dimethylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1,2-dimethylimidazol-1-ium bromide
PubChem CID139210624
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name1-ethyl-1,2-dimethylimidazol-1-ium bromide
SMILESCC[N+]1(C)C=CN=C1C.[Br-]
InChIInChI=1S/C7H13N2.BrH/c1-4-9(3)6-5-8-7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyQQPAZPLWPDPFGU-UHFFFAOYSA-M
XLogP-1.64
TPSA12.36 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 ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4,5-Dihydro-2-methyl-1-vinyl-1H-imidazole
CID 70936
1-Ethyl-1-methylimidazol-1-ium bromide
CID 18377228
1,1-Diethylimidazol-1-ium bromide
CID 18377233
1,1-Diethylimidazol-1-ium
CID 18377234
1-Ethenyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium
CID 18760409
1,1,2-Trimethylimidazol-1-ium bromide
CID 21650256
1,1,2-Trimethylimidazol-1-ium
CID 21650257
1-Ethenyl-2-ethyl-4,5-dihydroimidazole
CID 21868045
1-Ethenyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium chloride
CID 22011674
1-Ethenyl-1,2-dimethylimidazol-1-ium chloride
CID 22400013
1-ethyl-2-methyl-1H-imidazol-1-ium bromide
CID 66960342
1-Ethyl-1,2-dimethylimidazol-1-ium
CID 67388276

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2-dimethylimidazol-1-ium bromide?
The IUPAC name of 1-ethyl-1,2-dimethylimidazol-1-ium bromide (CID 139210624) is 1-ethyl-1,2-dimethylimidazol-1-ium bromide.
What is the SMILES notation for 1-ethyl-1,2-dimethylimidazol-1-ium bromide?
The canonical SMILES for 1-ethyl-1,2-dimethylimidazol-1-ium bromide is CC[N+]1(C)C=CN=C1C.[Br-].
What is the InChIKey of 1-ethyl-1,2-dimethylimidazol-1-ium bromide?
The InChIKey is QQPAZPLWPDPFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.BrH/c1-4-9(3)6-5-8-7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1,2-dimethylimidazol-1-ium bromide?
1-ethyl-1,2-dimethylimidazol-1-ium bromide has a molecular weight of 205.10 g/mol, XLogP of -1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2-dimethylimidazol-1-ium bromide is sourced from PubChem (CID 139210624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).