bis(2-(methylamino)acetonitrile);sulfuric acid

C6H14N4O4S — CID 25021941

IUPACbis(2-(methylamino)acetonitrile);sulfuric acid
SMILESCNCC#N.CNCC#N.O=S(=O)(O)O
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
InChIKeyPQNBDTVZBSWINX-UHFFFAOYSA-N
MW238.27 g/mol
LogP-1.19
Rot. Bonds2

About bis(2-(methylamino)acetonitrile);sulfuric acid

bis(2-(methylamino)acetonitrile);sulfuric acid (PubChem CID 25021941) has the molecular formula C6H14N4O4S and a molecular weight of 238.27 g/mol. Its IUPAC name is bis(2-(methylamino)acetonitrile);sulfuric acid.

Molecular Properties

Compound Namebis(2-(methylamino)acetonitrile);sulfuric acid
PubChem CID25021941
Molecular FormulaC6H14N4O4S
Molecular Weight238.27 g/mol
Exact Mass238.07
IUPAC Namebis(2-(methylamino)acetonitrile);sulfuric acid
SMILESCNCC#N.CNCC#N.O=S(=O)(O)O
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
InChIKeyPQNBDTVZBSWINX-UHFFFAOYSA-N
XLogP-1.19
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(methylamino)acetonitrile);sulfuric acid?
The IUPAC name of bis(2-(methylamino)acetonitrile);sulfuric acid (CID 25021941) is bis(2-(methylamino)acetonitrile);sulfuric acid.
What is the SMILES notation for bis(2-(methylamino)acetonitrile);sulfuric acid?
The canonical SMILES for bis(2-(methylamino)acetonitrile);sulfuric acid is CNCC#N.CNCC#N.O=S(=O)(O)O.
What is the InChIKey of bis(2-(methylamino)acetonitrile);sulfuric acid?
The InChIKey is PQNBDTVZBSWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(2-(methylamino)acetonitrile);sulfuric acid?
bis(2-(methylamino)acetonitrile);sulfuric acid has a molecular weight of 238.27 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(methylamino)acetonitrile);sulfuric acid is sourced from PubChem (CID 25021941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).