bis(propan-2-ylazanium);sulfate

C6H20N2O4S — CID 6454858

IUPACbis(propan-2-ylazanium);sulfate
SMILESCC(C)[NH3+].CC(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9N.H2O4S/c2*1-3(2)4;1-5(2,3)4/h2*3H,4H2,1-2H3;(H2,1,2,3,4)
InChIKeyVJDPRIDCVIEIRE-UHFFFAOYSA-N
MW216.30 g/mol
LogP-2.06
Rot. Bonds

About bis(propan-2-ylazanium);sulfate

bis(propan-2-ylazanium);sulfate (PubChem CID 6454858) has the molecular formula C6H20N2O4S and a molecular weight of 216.30 g/mol. Its IUPAC name is bis(propan-2-ylazanium);sulfate.

Molecular Properties

Compound Namebis(propan-2-ylazanium);sulfate
PubChem CID6454858
Molecular FormulaC6H20N2O4S
Molecular Weight216.30 g/mol
Exact Mass216.11
IUPAC Namebis(propan-2-ylazanium);sulfate
SMILESCC(C)[NH3+].CC(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9N.H2O4S/c2*1-3(2)4;1-5(2,3)4/h2*3H,4H2,1-2H3;(H2,1,2,3,4)
InChIKeyVJDPRIDCVIEIRE-UHFFFAOYSA-N
XLogP-2.06
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 5-2.06
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 bis(propan-2-ylazanium);sulfate?
The IUPAC name of bis(propan-2-ylazanium);sulfate (CID 6454858) is bis(propan-2-ylazanium);sulfate.
What is the SMILES notation for bis(propan-2-ylazanium);sulfate?
The canonical SMILES for bis(propan-2-ylazanium);sulfate is CC(C)[NH3+].CC(C)[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of bis(propan-2-ylazanium);sulfate?
The InChIKey is VJDPRIDCVIEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9N.H2O4S/c2*1-3(2)4;1-5(2,3)4/h2*3H,4H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(propan-2-ylazanium);sulfate?
bis(propan-2-ylazanium);sulfate has a molecular weight of 216.30 g/mol, XLogP of -2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-ylazanium);sulfate is sourced from PubChem (CID 6454858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).