1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

C10H21NO3S — CID 88537087

IUPAC1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CC[NH+]1CCC(C)C1
InChIInChI=1S/C7H15N.C3H6O3S/c1-3-8-5-4-7(2)6-8;1-2-3-7(4,5)6/h7H,3-6H2,1-2H3;2H,1,3H2,(H,4,5,6)
InChIKeyFDKBPASDGIGQNS-UHFFFAOYSA-N
MW235.35 g/mol
LogP-0.35
Rot. Bonds3

About 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (PubChem CID 88537087) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
PubChem CID88537087
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CC[NH+]1CCC(C)C1
InChIInChI=1S/C7H15N.C3H6O3S/c1-3-8-5-4-7(2)6-8;1-2-3-7(4,5)6/h7H,3-6H2,1-2H3;2H,1,3H2,(H,4,5,6)
InChIKeyFDKBPASDGIGQNS-UHFFFAOYSA-N
XLogP-0.35
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (CID 88537087) is 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CC[NH+]1CCC(C)C1.
What is the InChIKey of 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is FDKBPASDGIGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C3H6O3S/c1-3-8-5-4-7(2)6-8;1-2-3-7(4,5)6/h7H,3-6H2,1-2H3;2H,1,3H2,(H,4,5,6).
What are the key properties of 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 235.35 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).