(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate

C12H16FN4O4S+ — CID 157237411

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cn1cc[n+](C)c1/N=N/c1ccccc1F
InChIInChI=1S/C11H12FN4.CH4O4S/c1-15-7-8-16(2)11(15)14-13-10-6-4-3-5-9(10)12;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyAUUMTZJDDLPMTK-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.84
Rot. Bonds3

About (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate

(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate (PubChem CID 157237411) has the molecular formula C12H16FN4O4S+ and a molecular weight of 331.35 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate
PubChem CID157237411
Molecular FormulaC12H16FN4O4S+
Molecular Weight331.35 g/mol
Exact Mass331.09
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cn1cc[n+](C)c1/N=N/c1ccccc1F
InChIInChI=1S/C11H12FN4.CH4O4S/c1-15-7-8-16(2)11(15)14-13-10-6-4-3-5-9(10)12;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyAUUMTZJDDLPMTK-UHFFFAOYSA-N
XLogP1.84
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate
CID 157382665
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
CID 157479592
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride
CID 87243351
N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane
CID 90871674
N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate
CID 158764209
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one
CID 157440046
(1,3-dimethylimidazol-1-ium-2-yl)-ethyldiazene
CID 123294209
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 58978635
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
CID 58601758

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate (CID 157237411) is (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate is COS(=O)(=O)O.Cn1cc[n+](C)c1/N=N/c1ccccc1F.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate?
The InChIKey is AUUMTZJDDLPMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN4.CH4O4S/c1-15-7-8-16(2)11(15)14-13-10-6-4-3-5-9(10)12;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate?
(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate has a molecular weight of 331.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate is sourced from PubChem (CID 157237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).