bis(2-aminoacetonitrile);sulfate

C4H8N4O4S-2 — CID 23618414

IUPACbis(2-aminoacetonitrile);sulfate
SMILESN#CCN.N#CCN.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)/p-2
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-L
MW208.20 g/mol
LogP-2.40
Rot. Bonds

About bis(2-aminoacetonitrile);sulfate

bis(2-aminoacetonitrile);sulfate (PubChem CID 23618414) has the molecular formula C4H8N4O4S-2 and a molecular weight of 208.20 g/mol. Its IUPAC name is bis(2-aminoacetonitrile);sulfate.

Molecular Properties

Compound Namebis(2-aminoacetonitrile);sulfate
PubChem CID23618414
Molecular FormulaC4H8N4O4S-2
Molecular Weight208.20 g/mol
Exact Mass208.03
IUPAC Namebis(2-aminoacetonitrile);sulfate
SMILESN#CCN.N#CCN.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)/p-2
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-L
XLogP-2.40
TPSA179.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(2-aminoacetonitrile);sulfate?
The IUPAC name of bis(2-aminoacetonitrile);sulfate (CID 23618414) is bis(2-aminoacetonitrile);sulfate.
What is the SMILES notation for bis(2-aminoacetonitrile);sulfate?
The canonical SMILES for bis(2-aminoacetonitrile);sulfate is N#CCN.N#CCN.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-aminoacetonitrile);sulfate?
The InChIKey is NQHWLBZZBSYIPI-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of bis(2-aminoacetonitrile);sulfate?
bis(2-aminoacetonitrile);sulfate has a molecular weight of 208.20 g/mol, XLogP of -2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetonitrile);sulfate is sourced from PubChem (CID 23618414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).