bis(hydroxy(propan-2-yl)azanium);sulfate

C6H20N2O6S — CID 71439309

IUPACbis(hydroxy(propan-2-yl)azanium);sulfate
SMILESCC(C)[NH2+]O.CC(C)[NH2+]O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9NO.H2O4S/c2*1-3(2)4-5;1-5(2,3)4/h2*3-5H,1-2H3;(H2,1,2,3,4)
InChIKeyCSLYMPDYAQYLBZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP-2.64
Rot. Bonds2

About bis(hydroxy(propan-2-yl)azanium);sulfate

bis(hydroxy(propan-2-yl)azanium);sulfate (PubChem CID 71439309) has the molecular formula C6H20N2O6S and a molecular weight of 248.30 g/mol. Its IUPAC name is bis(hydroxy(propan-2-yl)azanium);sulfate.

Molecular Properties

Compound Namebis(hydroxy(propan-2-yl)azanium);sulfate
PubChem CID71439309
Molecular FormulaC6H20N2O6S
Molecular Weight248.30 g/mol
Exact Mass248.10
IUPAC Namebis(hydroxy(propan-2-yl)azanium);sulfate
SMILESCC(C)[NH2+]O.CC(C)[NH2+]O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H9NO.H2O4S/c2*1-3(2)4-5;1-5(2,3)4/h2*3-5H,1-2H3;(H2,1,2,3,4)
InChIKeyCSLYMPDYAQYLBZ-UHFFFAOYSA-N
XLogP-2.64
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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(hydroxy(propan-2-yl)azanium);sulfate?
The IUPAC name of bis(hydroxy(propan-2-yl)azanium);sulfate (CID 71439309) is bis(hydroxy(propan-2-yl)azanium);sulfate.
What is the SMILES notation for bis(hydroxy(propan-2-yl)azanium);sulfate?
The canonical SMILES for bis(hydroxy(propan-2-yl)azanium);sulfate is CC(C)[NH2+]O.CC(C)[NH2+]O.O=S(=O)([O-])[O-].
What is the InChIKey of bis(hydroxy(propan-2-yl)azanium);sulfate?
The InChIKey is CSLYMPDYAQYLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO.H2O4S/c2*1-3(2)4-5;1-5(2,3)4/h2*3-5H,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(hydroxy(propan-2-yl)azanium);sulfate?
bis(hydroxy(propan-2-yl)azanium);sulfate has a molecular weight of 248.30 g/mol, XLogP of -2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxy(propan-2-yl)azanium);sulfate is sourced from PubChem (CID 71439309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).