acetonitrile;hydrogen sulfate;methylazanium

C3H10N2O4S — CID 21259654

IUPACacetonitrile;hydrogen sulfate;methylazanium
SMILESCC#N.C[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4)
InChIKeyNKGNJIRACAOJLH-UHFFFAOYSA-N
MW170.19 g/mol
LogP-1.61
Rot. Bonds

About acetonitrile;hydrogen sulfate;methylazanium

acetonitrile;hydrogen sulfate;methylazanium (PubChem CID 21259654) has the molecular formula C3H10N2O4S and a molecular weight of 170.19 g/mol. Its IUPAC name is acetonitrile;hydrogen sulfate;methylazanium.

Molecular Properties

Compound Nameacetonitrile;hydrogen sulfate;methylazanium
PubChem CID21259654
Molecular FormulaC3H10N2O4S
Molecular Weight170.19 g/mol
Exact Mass170.04
IUPAC Nameacetonitrile;hydrogen sulfate;methylazanium
SMILESCC#N.C[NH3+].O=S(=O)([O-])O
InChIInChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4)
InChIKeyNKGNJIRACAOJLH-UHFFFAOYSA-N
XLogP-1.61
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 acetonitrile;hydrogen sulfate;methylazanium?
The IUPAC name of acetonitrile;hydrogen sulfate;methylazanium (CID 21259654) is acetonitrile;hydrogen sulfate;methylazanium.
What is the SMILES notation for acetonitrile;hydrogen sulfate;methylazanium?
The canonical SMILES for acetonitrile;hydrogen sulfate;methylazanium is CC#N.C[NH3+].O=S(=O)([O-])O.
What is the InChIKey of acetonitrile;hydrogen sulfate;methylazanium?
The InChIKey is NKGNJIRACAOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH5N.H2O4S/c1-2-3;1-2;1-5(2,3)4/h1H3;2H2,1H3;(H2,1,2,3,4).
What are the key properties of acetonitrile;hydrogen sulfate;methylazanium?
acetonitrile;hydrogen sulfate;methylazanium has a molecular weight of 170.19 g/mol, XLogP of -1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;hydrogen sulfate;methylazanium is sourced from PubChem (CID 21259654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).