1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate

C11H23NO3S — CID 88536966

IUPAC1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1
InChIInChI=1S/C8H18N.C3H6O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyJLUVYLFFEKOLDZ-UHFFFAOYSA-M
MW249.38 g/mol
LogP1.35
Rot. Bonds3

About 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate

1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate (PubChem CID 88536966) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate
PubChem CID88536966
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1
InChIInChI=1S/C8H18N.C3H6O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyJLUVYLFFEKOLDZ-UHFFFAOYSA-M
XLogP1.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate (CID 88536966) is 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1.
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is JLUVYLFFEKOLDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.C3H6O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate?
1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).