methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate

C6H11N2O4S+ — CID 134518320

IUPACmethyl (3-methylimidazol-3-ium-1-yl)methyl sulfate
SMILESCOS(=O)(=O)OCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2O4S/c1-7-3-4-8(5-7)6-12-13(9,10)11-2/h3-5H,6H2,1-2H3/q+1
InChIKeyWMVICVWNCMKYKD-UHFFFAOYSA-N
MW207.23 g/mol
LogP-0.82
Rot. Bonds4

About methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate

methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate (PubChem CID 134518320) has the molecular formula C6H11N2O4S+ and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate.

Molecular Properties

Compound Namemethyl (3-methylimidazol-3-ium-1-yl)methyl sulfate
PubChem CID134518320
Molecular FormulaC6H11N2O4S+
Molecular Weight207.23 g/mol
Exact Mass207.04
IUPAC Namemethyl (3-methylimidazol-3-ium-1-yl)methyl sulfate
SMILESCOS(=O)(=O)OCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2O4S/c1-7-3-4-8(5-7)6-12-13(9,10)11-2/h3-5H,6H2,1-2H3/q+1
InChIKeyWMVICVWNCMKYKD-UHFFFAOYSA-N
XLogP-0.82
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate?
The IUPAC name of methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate (CID 134518320) is methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate.
What is the SMILES notation for methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate?
The canonical SMILES for methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate is COS(=O)(=O)OCn1cc[n+](C)c1.
What is the InChIKey of methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate?
The InChIKey is WMVICVWNCMKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O4S/c1-7-3-4-8(5-7)6-12-13(9,10)11-2/h3-5H,6H2,1-2H3/q+1.
What are the key properties of methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate?
methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate has a molecular weight of 207.23 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methylimidazol-3-ium-1-yl)methyl sulfate is sourced from PubChem (CID 134518320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).