bis(2,3-dihydroxypropylazanium);sulfate

C6H20N2O8S — CID 158543756

IUPACbis(2,3-dihydroxypropylazanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CC(O)CO.[NH3+]CC(O)CO
InChIInChI=1S/2C3H9NO2.H2O4S/c2*4-1-3(6)2-5;1-5(2,3)4/h2*3,5-6H,1-2,4H2;(H2,1,2,3,4)
InChIKeyHOVSSRFZXDQHSV-UHFFFAOYSA-N
MW280.30 g/mol
LogP-6.18
Rot. Bonds4

About bis(2,3-dihydroxypropylazanium);sulfate

bis(2,3-dihydroxypropylazanium);sulfate (PubChem CID 158543756) has the molecular formula C6H20N2O8S and a molecular weight of 280.30 g/mol. Its IUPAC name is bis(2,3-dihydroxypropylazanium);sulfate.

Molecular Properties

Compound Namebis(2,3-dihydroxypropylazanium);sulfate
PubChem CID158543756
Molecular FormulaC6H20N2O8S
Molecular Weight280.30 g/mol
Exact Mass280.09
IUPAC Namebis(2,3-dihydroxypropylazanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CC(O)CO.[NH3+]CC(O)CO
InChIInChI=1S/2C3H9NO2.H2O4S/c2*4-1-3(6)2-5;1-5(2,3)4/h2*3,5-6H,1-2,4H2;(H2,1,2,3,4)
InChIKeyHOVSSRFZXDQHSV-UHFFFAOYSA-N
XLogP-6.18
TPSA216.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.30
LogP ≤ 5-6.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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(2,3-dihydroxypropylazanium);sulfate?
The IUPAC name of bis(2,3-dihydroxypropylazanium);sulfate (CID 158543756) is bis(2,3-dihydroxypropylazanium);sulfate.
What is the SMILES notation for bis(2,3-dihydroxypropylazanium);sulfate?
The canonical SMILES for bis(2,3-dihydroxypropylazanium);sulfate is O=S(=O)([O-])[O-].[NH3+]CC(O)CO.[NH3+]CC(O)CO.
What is the InChIKey of bis(2,3-dihydroxypropylazanium);sulfate?
The InChIKey is HOVSSRFZXDQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO2.H2O4S/c2*4-1-3(6)2-5;1-5(2,3)4/h2*3,5-6H,1-2,4H2;(H2,1,2,3,4).
What are the key properties of bis(2,3-dihydroxypropylazanium);sulfate?
bis(2,3-dihydroxypropylazanium);sulfate has a molecular weight of 280.30 g/mol, XLogP of -6.18, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropylazanium);sulfate is sourced from PubChem (CID 158543756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).