4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate

C11H23NO4S — CID 88537086

IUPAC4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[N+]1(C)CCOCC1
InChIInChI=1S/C8H18NO.C3H6O3S/c1-3-4-9(2)5-7-10-8-6-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyZITVSFMCORFOCM-UHFFFAOYSA-M
MW265.37 g/mol
LogP0.59
Rot. Bonds4

About 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate

4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate (PubChem CID 88537086) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
PubChem CID88537086
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[N+]1(C)CCOCC1
InChIInChI=1S/C8H18NO.C3H6O3S/c1-3-4-9(2)5-7-10-8-6-9;1-2-3-7(4,5)6/h3-8H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyZITVSFMCORFOCM-UHFFFAOYSA-M
XLogP0.59
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate (CID 88537086) is 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CCC[N+]1(C)CCOCC1.
What is the InChIKey of 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The InChIKey is ZITVSFMCORFOCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.C3H6O3S/c1-3-4-9(2)5-7-10-8-6-9;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 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate?
4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate has a molecular weight of 265.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).