1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

C21H38N2O9S — CID 87076287

IUPAC1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCOC(C)OC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1
InChIInChI=1S/C13H21N2O5.C8H18O4S/c1-6-19-10(2)20-12(17)13(3,11(16)18-5)15-8-7-14(4)9-15;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-10H,6H2,1-5H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyWJEYJPXSDHETLK-UHFFFAOYSA-M
MW494.61 g/mol
LogP1.95
Rot. Bonds14

About 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (PubChem CID 87076287) has the molecular formula C21H38N2O9S and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.

Molecular Properties

Compound Name1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
PubChem CID87076287
Molecular FormulaC21H38N2O9S
Molecular Weight494.61 g/mol
Exact Mass494.23
IUPAC Name1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCOC(C)OC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1
InChIInChI=1S/C13H21N2O5.C8H18O4S/c1-6-19-10(2)20-12(17)13(3,11(16)18-5)15-8-7-14(4)9-15;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-10H,6H2,1-5H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyWJEYJPXSDHETLK-UHFFFAOYSA-M
XLogP1.95
TPSA137.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076110
1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076146
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076327
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367100
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076056
magnesium bis(tricosyl sulfate)
CID 101286759
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The IUPAC name of 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (CID 87076287) is 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.
What is the SMILES notation for 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The canonical SMILES for 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCOC(C)OC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1.
What is the InChIKey of 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The InChIKey is WJEYJPXSDHETLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O5.C8H18O4S/c1-6-19-10(2)20-12(17)13(3,11(16)18-5)15-8-7-14(4)9-15;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-10H,6H2,1-5H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate has a molecular weight of 494.61 g/mol, XLogP of 1.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is sourced from PubChem (CID 87076287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).