diazanium;acetonitrile;sulfate

C2H11N3O4S — CID 157137900

IUPACdiazanium;acetonitrile;sulfate
SMILESCC#N.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4)
InChIKeyAJVPAXNUJAUYDN-UHFFFAOYSA-N
MW173.19 g/mol
LogP-0.06
Rot. Bonds

About diazanium;acetonitrile;sulfate

diazanium;acetonitrile;sulfate (PubChem CID 157137900) has the molecular formula C2H11N3O4S and a molecular weight of 173.19 g/mol. Its IUPAC name is diazanium;acetonitrile;sulfate.

Molecular Properties

Compound Namediazanium;acetonitrile;sulfate
PubChem CID157137900
Molecular FormulaC2H11N3O4S
Molecular Weight173.19 g/mol
Exact Mass173.05
IUPAC Namediazanium;acetonitrile;sulfate
SMILESCC#N.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4)
InChIKeyAJVPAXNUJAUYDN-UHFFFAOYSA-N
XLogP-0.06
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 diazanium;acetonitrile;sulfate?
The IUPAC name of diazanium;acetonitrile;sulfate (CID 157137900) is diazanium;acetonitrile;sulfate.
What is the SMILES notation for diazanium;acetonitrile;sulfate?
The canonical SMILES for diazanium;acetonitrile;sulfate is CC#N.O=S(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;acetonitrile;sulfate?
The InChIKey is AJVPAXNUJAUYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.2H3N.H2O4S/c1-2-3;;;1-5(2,3)4/h1H3;2*1H3;(H2,1,2,3,4).
What are the key properties of diazanium;acetonitrile;sulfate?
diazanium;acetonitrile;sulfate has a molecular weight of 173.19 g/mol, XLogP of -0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;acetonitrile;sulfate is sourced from PubChem (CID 157137900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).