but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium

C12H25NO3S — CID 88537047

IUPACbut-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
SMILESC=CCCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1
InChIInChI=1S/C8H18N.C4H8O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-4-8(5,6)7/h3-8H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyAORAZCLPJDCLJT-UHFFFAOYSA-M
MW263.40 g/mol
LogP1.74
Rot. Bonds4

About but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium

but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium (PubChem CID 88537047) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Namebut-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
PubChem CID88537047
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namebut-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
SMILESC=CCCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1
InChIInChI=1S/C8H18N.C4H8O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-4-8(5,6)7/h3-8H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyAORAZCLPJDCLJT-UHFFFAOYSA-M
XLogP1.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.74
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'}

Analyze but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The IUPAC name of but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium (CID 88537047) is but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium.
What is the SMILES notation for but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The canonical SMILES for but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium is C=CCCS(=O)(=O)[O-].CC[N+]1(C)CCCCC1.
What is the InChIKey of but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The InChIKey is AORAZCLPJDCLJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.C4H8O3S/c1-3-9(2)7-5-4-6-8-9;1-2-3-4-8(5,6)7/h3-8H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1.
What are the key properties of but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium has a molecular weight of 263.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 88537047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).