1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate

C8H18N2O5S — CID 87639593

IUPAC1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate
SMILESCC1=[N+](C)CCN1C(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C7H15N2O.CH4O4S/c1-6-8(3)4-5-9(6)7(2)10;1-5-6(2,3)4/h7,10H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRXGDQFAQMKGJLL-UHFFFAOYSA-M
MW254.31 g/mol
LogP-1.21
Rot. Bonds2

About 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate

1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate (PubChem CID 87639593) has the molecular formula C8H18N2O5S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate.

Molecular Properties

Compound Name1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate
PubChem CID87639593
Molecular FormulaC8H18N2O5S
Molecular Weight254.31 g/mol
Exact Mass254.09
IUPAC Name1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate
SMILESCC1=[N+](C)CCN1C(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C7H15N2O.CH4O4S/c1-6-8(3)4-5-9(6)7(2)10;1-5-6(2,3)4/h7,10H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRXGDQFAQMKGJLL-UHFFFAOYSA-M
XLogP-1.21
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate?
The IUPAC name of 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate (CID 87639593) is 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate.
What is the SMILES notation for 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate?
The canonical SMILES for 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate is CC1=[N+](C)CCN1C(C)O.COS(=O)(=O)[O-].
What is the InChIKey of 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate?
The InChIKey is RXGDQFAQMKGJLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2O.CH4O4S/c1-6-8(3)4-5-9(6)7(2)10;1-5-6(2,3)4/h7,10H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate?
1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate has a molecular weight of 254.31 g/mol, XLogP of -1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol;methyl sulfate is sourced from PubChem (CID 87639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).