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

C9H21NO4S — CID 86645097

IUPAC1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C2H6O4S/c1-3-8(2)6-4-5-7-8;1-2-6-7(3,4)5/h3-7H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAEKCBEATQIDRJQ-UHFFFAOYSA-M
MW239.34 g/mol
LogP0.73
Rot. Bonds3

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

1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate (PubChem CID 86645097) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate.

Molecular Properties

Compound Name1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
PubChem CID86645097
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C2H6O4S/c1-3-8(2)6-4-5-7-8;1-2-6-7(3,4)5/h3-7H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAEKCBEATQIDRJQ-UHFFFAOYSA-M
XLogP0.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.73
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-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate (CID 86645097) is 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate.
What is the SMILES notation for 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The canonical SMILES for 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(C)CCCC1.
What is the InChIKey of 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
The InChIKey is AEKCBEATQIDRJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C2H6O4S/c1-3-8(2)6-4-5-7-8;1-2-6-7(3,4)5/h3-7H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate?
1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate has a molecular weight of 239.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpyrrolidin-1-ium;ethyl sulfate is sourced from PubChem (CID 86645097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).