cyanomethylazanium;sulfate

C4H10N4O4S — CID 21628

IUPACcyanomethylazanium;sulfate
SMILESN#CC[NH3+].N#CC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4)
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-N
MW210.21 g/mol
LogP-3.83
Rot. Bonds

About cyanomethylazanium;sulfate

cyanomethylazanium;sulfate (PubChem CID 21628) has the molecular formula C4H10N4O4S and a molecular weight of 210.21 g/mol. Its IUPAC name is cyanomethylazanium;sulfate.

Molecular Properties

Compound Namecyanomethylazanium;sulfate
PubChem CID21628
Molecular FormulaC4H10N4O4S
Molecular Weight210.21 g/mol
Exact Mass210.04
IUPAC Namecyanomethylazanium;sulfate
SMILESN#CC[NH3+].N#CC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4)
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-N
XLogP-3.83
TPSA183.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-3.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of cyanomethylazanium;sulfate?
The IUPAC name of cyanomethylazanium;sulfate (CID 21628) is cyanomethylazanium;sulfate.
What is the SMILES notation for cyanomethylazanium;sulfate?
The canonical SMILES for cyanomethylazanium;sulfate is N#CC[NH3+].N#CC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of cyanomethylazanium;sulfate?
The InChIKey is NQHWLBZZBSYIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4).
What are the key properties of cyanomethylazanium;sulfate?
cyanomethylazanium;sulfate has a molecular weight of 210.21 g/mol, XLogP of -3.83, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethylazanium;sulfate is sourced from PubChem (CID 21628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).