1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate

C11H25NO4S — CID 87471050

IUPAC1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate
SMILESCCCC[N+]1(C)CCCC1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C9H20N.C2H6O4S/c1-3-4-7-10(2)8-5-6-9-10;1-2-6-7(3,4)5/h3-9H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWONPZZUUHJAAAT-UHFFFAOYSA-M
MW267.39 g/mol
LogP1.51
Rot. Bonds5

About 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate

1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate (PubChem CID 87471050) has the molecular formula C11H25NO4S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate
PubChem CID87471050
Molecular FormulaC11H25NO4S
Molecular Weight267.39 g/mol
Exact Mass267.15
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate
SMILESCCCC[N+]1(C)CCCC1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C9H20N.C2H6O4S/c1-3-4-7-10(2)8-5-6-9-10;1-2-6-7(3,4)5/h3-9H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWONPZZUUHJAAAT-UHFFFAOYSA-M
XLogP1.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate (CID 87471050) is 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate is CCCC[N+]1(C)CCCC1.CCOS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The InChIKey is WONPZZUUHJAAAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C2H6O4S/c1-3-4-7-10(2)8-5-6-9-10;1-2-6-7(3,4)5/h3-9H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate has a molecular weight of 267.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;ethyl sulfate is sourced from PubChem (CID 87471050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).