2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate

C17H32N2O7S — CID 87367245

IUPAC2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].COCCOC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C9H15N2O3.C8H18O4S/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-4,8H,5-7H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyOWNGSEVWZBOPQG-UHFFFAOYSA-M
MW408.52 g/mol
LogP1.33
Rot. Bonds13

About 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate

2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate (PubChem CID 87367245) has the molecular formula C17H32N2O7S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate.

Molecular Properties

Compound Name2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
PubChem CID87367245
Molecular FormulaC17H32N2O7S
Molecular Weight408.52 g/mol
Exact Mass408.19
IUPAC Name2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].COCCOC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C9H15N2O3.C8H18O4S/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-4,8H,5-7H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyOWNGSEVWZBOPQG-UHFFFAOYSA-M
XLogP1.33
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076110
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076056
3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The IUPAC name of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate (CID 87367245) is 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate.
What is the SMILES notation for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The canonical SMILES for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].COCCOC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The InChIKey is OWNGSEVWZBOPQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2O3.C8H18O4S/c1-10-3-4-11(8-10)7-9(12)14-6-5-13-2;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-4,8H,5-7H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate has a molecular weight of 408.52 g/mol, XLogP of 1.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate is sourced from PubChem (CID 87367245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).