2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide

C9H15BrN2O3 — CID 87367258

IUPAC2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCOCCOC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C9H15N2O3.BrH/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;/h3-4,8H,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyAUXBGEODQRTFDQ-UHFFFAOYSA-M
MW279.13 g/mol
LogP-3.49
Rot. Bonds5

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

2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (PubChem CID 87367258) has the molecular formula C9H15BrN2O3 and a molecular weight of 279.13 g/mol. Its IUPAC name is 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Name2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
PubChem CID87367258
Molecular FormulaC9H15BrN2O3
Molecular Weight279.13 g/mol
Exact Mass278.03
IUPAC Name2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCOCCOC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C9H15N2O3.BrH/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;/h3-4,8H,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyAUXBGEODQRTFDQ-UHFFFAOYSA-M
XLogP-3.49
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 5-3.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
1-(1-methoxyethoxy)ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367611
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
1-(2-methoxyethoxymethyl)-3-methylimidazol-3-ium chloride
CID 87308469
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
CID 167663958
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (CID 87367258) is 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is COCCOC(=O)Cn1cc[n+](C)c1.[Br-].
What is the InChIKey of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is AUXBGEODQRTFDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2O3.BrH/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;/h3-4,8H,5-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 279.13 g/mol, XLogP of -3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 87367258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).