hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one

C7H15NO5S — CID 154585813

IUPAChydrogen sulfate;1-propylpyrrolidin-1-ium-2-one
SMILESCCC[NH+]1CCCC1=O.O=S(=O)([O-])O
InChIInChI=1S/C7H13NO.H2O4S/c1-2-5-8-6-3-4-7(8)9;1-5(2,3)4/h2-6H2,1H3;(H2,1,2,3,4)
InChIKeyYWUJGLHRSLQSOM-UHFFFAOYSA-N
MW225.27 g/mol
LogP-1.39
Rot. Bonds2

About hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one

hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one (PubChem CID 154585813) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Namehydrogen sulfate;1-propylpyrrolidin-1-ium-2-one
PubChem CID154585813
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Namehydrogen sulfate;1-propylpyrrolidin-1-ium-2-one
SMILESCCC[NH+]1CCCC1=O.O=S(=O)([O-])O
InChIInChI=1S/C7H13NO.H2O4S/c1-2-5-8-6-3-4-7(8)9;1-5(2,3)4/h2-6H2,1H3;(H2,1,2,3,4)
InChIKeyYWUJGLHRSLQSOM-UHFFFAOYSA-N
XLogP-1.39
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-1.39
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 hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one?
The IUPAC name of hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one (CID 154585813) is hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one.
What is the SMILES notation for hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one?
The canonical SMILES for hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one is CCC[NH+]1CCCC1=O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one?
The InChIKey is YWUJGLHRSLQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.H2O4S/c1-2-5-8-6-3-4-7(8)9;1-5(2,3)4/h2-6H2,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one?
hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one has a molecular weight of 225.27 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1-propylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 154585813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).