(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate

C12H14F2N4O4S — CID 157382665

IUPAC(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C11H11F2N4.CH4O4S/c1-16-5-6-17(2)11(16)15-14-10-4-3-8(12)7-9(10)13;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBLBJMEPITYPORY-UHFFFAOYSA-M
MW348.33 g/mol
LogP1.64
Rot. Bonds3

About (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate

(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate (PubChem CID 157382665) has the molecular formula C12H14F2N4O4S and a molecular weight of 348.33 g/mol. Its IUPAC name is (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate.

Molecular Properties

Compound Name(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate
PubChem CID157382665
Molecular FormulaC12H14F2N4O4S
Molecular Weight348.33 g/mol
Exact Mass348.07
IUPAC Name(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C11H11F2N4.CH4O4S/c1-16-5-6-17(2)11(16)15-14-10-4-3-8(12)7-9(10)13;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBLBJMEPITYPORY-UHFFFAOYSA-M
XLogP1.64
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate?
The IUPAC name of (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate (CID 157382665) is (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate.
What is the SMILES notation for (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate?
The canonical SMILES for (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate is COS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate?
The InChIKey is BLBJMEPITYPORY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F2N4.CH4O4S/c1-16-5-6-17(2)11(16)15-14-10-4-3-8(12)7-9(10)13;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate?
(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate has a molecular weight of 348.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate is sourced from PubChem (CID 157382665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).