cyanomethylazanium;hydrogen sulfate

C2H6N2O4S — CID 11788410

IUPACcyanomethylazanium;hydrogen sulfate
SMILESN#CC[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
InChIKeyGTGIXCPOLMWQTC-UHFFFAOYSA-N
MW154.15 g/mol
LogP-2.24
Rot. Bonds

About cyanomethylazanium;hydrogen sulfate

cyanomethylazanium;hydrogen sulfate (PubChem CID 11788410) has the molecular formula C2H6N2O4S and a molecular weight of 154.15 g/mol. Its IUPAC name is cyanomethylazanium;hydrogen sulfate.

Molecular Properties

Compound Namecyanomethylazanium;hydrogen sulfate
PubChem CID11788410
Molecular FormulaC2H6N2O4S
Molecular Weight154.15 g/mol
Exact Mass154.00
IUPAC Namecyanomethylazanium;hydrogen sulfate
SMILESN#CC[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
InChIKeyGTGIXCPOLMWQTC-UHFFFAOYSA-N
XLogP-2.24
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aminoacetonitrile sulfate (1:1)
CID 196971
2-Aminoacetonitrile;hydrogen sulfate;hydron
CID 172996863
2-Aminoacetonitrile sulfate(2:1)
CID 44630054
CID 12239837
CID 12239837
Acetonitrile;hydrogen sulfate;methylazanium
CID 21259654
2-Aminoacetonitrile;sulfurous acid
CID 21953501
3-Aminopropanenitrile;sulfuric acid
CID 88094664
Cyanomethylsulfamic acid
CID 155384638
2-Aminoacetonitrile;sulfo hydrogen sulfate
CID 158745230
Acetonitrile;methanamine;sulfuric acid
CID 173067731
CID 174521162
CID 174521162
2-Aminoacetonitrile;hydrogen sulfate
CID 20978019

Frequently Asked Questions

What is the IUPAC name of cyanomethylazanium;hydrogen sulfate?
The IUPAC name of cyanomethylazanium;hydrogen sulfate (CID 11788410) is cyanomethylazanium;hydrogen sulfate.
What is the SMILES notation for cyanomethylazanium;hydrogen sulfate?
The canonical SMILES for cyanomethylazanium;hydrogen sulfate is N#CC[NH3+].O=S(=O)([O-])O.
What is the InChIKey of cyanomethylazanium;hydrogen sulfate?
The InChIKey is GTGIXCPOLMWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4).
What are the key properties of cyanomethylazanium;hydrogen sulfate?
cyanomethylazanium;hydrogen sulfate has a molecular weight of 154.15 g/mol, XLogP of -2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethylazanium;hydrogen sulfate is sourced from PubChem (CID 11788410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).