methyl hydrogen sulfate;bis(pyridine);hydroiodide

C11H15IN2O4S — CID 174832701

IUPACmethyl hydrogen sulfate;bis(pyridine);hydroiodide
SMILESCOS(=O)(=O)O.I.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CH4O4S.HI/c2*1-2-4-6-5-3-1;1-5-6(2,3)4;/h2*1-5H;1H3,(H,2,3,4);1H
InChIKeyUWFKCSPROHZGGY-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.22
Rot. Bonds1

About methyl hydrogen sulfate;bis(pyridine);hydroiodide

methyl hydrogen sulfate;bis(pyridine);hydroiodide (PubChem CID 174832701) has the molecular formula C11H15IN2O4S and a molecular weight of 398.22 g/mol. Its IUPAC name is methyl hydrogen sulfate;bis(pyridine);hydroiodide.

Molecular Properties

Compound Namemethyl hydrogen sulfate;bis(pyridine);hydroiodide
PubChem CID174832701
Molecular FormulaC11H15IN2O4S
Molecular Weight398.22 g/mol
Exact Mass397.98
IUPAC Namemethyl hydrogen sulfate;bis(pyridine);hydroiodide
SMILESCOS(=O)(=O)O.I.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CH4O4S.HI/c2*1-2-4-6-5-3-1;1-5-6(2,3)4;/h2*1-5H;1H3,(H,2,3,4);1H
InChIKeyUWFKCSPROHZGGY-UHFFFAOYSA-N
XLogP2.22
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen sulfate;pyrimidine
CID 173117668
bis(pyridine);sulfuric acid
CID 57357654
pyridine;sulfuric acid;dihydrobromide
CID 66601597
CID 174625077
CID 174625077
chlorobenzene;methyl hydrogen sulfate;pyridazine
CID 161234770
hydroxy-oxo-sulfooxyphosphanium;pyridine
CID 174865517
copper;methyl hydrogen sulfate
CID 175275891
methyl hydrogen sulfate;hydrobromide
CID 87338714
bis(pyridine);trihydroiodide
CID 175714675
methyl hydrogen sulfate;oxalic acid
CID 88784416
1H-pyrazole;pyridine;sulfuric acid
CID 174918385
methyl hydrogen sulfate;pyridin-1-ium;hydroxide
CID 172757118

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;bis(pyridine);hydroiodide?
The IUPAC name of methyl hydrogen sulfate;bis(pyridine);hydroiodide (CID 174832701) is methyl hydrogen sulfate;bis(pyridine);hydroiodide.
What is the SMILES notation for methyl hydrogen sulfate;bis(pyridine);hydroiodide?
The canonical SMILES for methyl hydrogen sulfate;bis(pyridine);hydroiodide is COS(=O)(=O)O.I.c1ccncc1.c1ccncc1.
What is the InChIKey of methyl hydrogen sulfate;bis(pyridine);hydroiodide?
The InChIKey is UWFKCSPROHZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.CH4O4S.HI/c2*1-2-4-6-5-3-1;1-5-6(2,3)4;/h2*1-5H;1H3,(H,2,3,4);1H.
What are the key properties of methyl hydrogen sulfate;bis(pyridine);hydroiodide?
methyl hydrogen sulfate;bis(pyridine);hydroiodide has a molecular weight of 398.22 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;bis(pyridine);hydroiodide is sourced from PubChem (CID 174832701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).