(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C9H17N2O5S+ — CID 155731221

IUPAC(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC(C)C1CCC2C[NH+]1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1
InChIKeyGERRQJGYVFYLDF-UHFFFAOYSA-O
MW265.31 g/mol
LogP-0.77
Rot. Bonds3

About (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 155731221) has the molecular formula C9H17N2O5S+ and a molecular weight of 265.31 g/mol. Its IUPAC name is (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID155731221
Molecular FormulaC9H17N2O5S+
Molecular Weight265.31 g/mol
Exact Mass265.09
IUPAC Name(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC(C)C1CCC2C[NH+]1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1
InChIKeyGERRQJGYVFYLDF-UHFFFAOYSA-O
XLogP-0.77
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 155731221) is (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC(C)C1CCC2C[NH+]1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is GERRQJGYVFYLDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1.
What are the key properties of (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 265.31 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 155731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).