1-benzyl-3-methylimidazol-3-ium;methyl sulfate

C12H16N2O4S — CID 87443435

IUPAC1-benzyl-3-methylimidazol-3-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccn(Cc2ccccc2)c1
InChIInChI=1S/C11H13N2.CH4O4S/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-5-6(2,3)4/h2-8,10H,9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPFBIDKGFNOTLOE-UHFFFAOYSA-M
MW284.34 g/mol
LogP0.45
Rot. Bonds3

About 1-benzyl-3-methylimidazol-3-ium;methyl sulfate

1-benzyl-3-methylimidazol-3-ium;methyl sulfate (PubChem CID 87443435) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name1-benzyl-3-methylimidazol-3-ium;methyl sulfate
PubChem CID87443435
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-benzyl-3-methylimidazol-3-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccn(Cc2ccccc2)c1
InChIInChI=1S/C11H13N2.CH4O4S/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-5-6(2,3)4/h2-8,10H,9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPFBIDKGFNOTLOE-UHFFFAOYSA-M
XLogP0.45
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-3-methylimidazol-3-ium;methyl sulfate?
The IUPAC name of 1-benzyl-3-methylimidazol-3-ium;methyl sulfate (CID 87443435) is 1-benzyl-3-methylimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 1-benzyl-3-methylimidazol-3-ium;methyl sulfate?
The canonical SMILES for 1-benzyl-3-methylimidazol-3-ium;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-methylimidazol-3-ium;methyl sulfate?
The InChIKey is PFBIDKGFNOTLOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2.CH4O4S/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-5-6(2,3)4/h2-8,10H,9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-benzyl-3-methylimidazol-3-ium;methyl sulfate?
1-benzyl-3-methylimidazol-3-ium;methyl sulfate has a molecular weight of 284.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 87443435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).