1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide

C11H19BrN2O4 — CID 87367611

IUPAC1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCOC(C)OC(C)OC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H19N2O4.BrH/c1-9(15-4)16-10(2)17-11(14)7-13-6-5-12(3)8-13;/h5-6,8-10H,7H2,1-4H3;1H/q+1;/p-1
InChIKeySFNQFILPXHGFRD-UHFFFAOYSA-M
MW323.19 g/mol
LogP-2.79
Rot. Bonds6

About 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide

1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (PubChem CID 87367611) has the molecular formula C11H19BrN2O4 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Name1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
PubChem CID87367611
Molecular FormulaC11H19BrN2O4
Molecular Weight323.19 g/mol
Exact Mass322.05
IUPAC Name1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCOC(C)OC(C)OC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C11H19N2O4.BrH/c1-9(15-4)16-10(2)17-11(14)7-13-6-5-12(3)8-13;/h5-6,8-10H,7H2,1-4H3;1H/q+1;/p-1
InChIKeySFNQFILPXHGFRD-UHFFFAOYSA-M
XLogP-2.79
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298679
2-ethoxyethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298325
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 172651884
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 101430503
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (CID 87367611) is 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is COC(C)OC(C)OC(=O)Cn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is SFNQFILPXHGFRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O4.BrH/c1-9(15-4)16-10(2)17-11(14)7-13-6-5-12(3)8-13;/h5-6,8-10H,7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 323.19 g/mol, XLogP of -2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 87367611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).