1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate

C10H21NO3S — CID 88537317

IUPAC1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C3H6O3S/c1-8(2)6-4-3-5-7-8;1-2-3-7(4,5)6/h3-7H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyIJPZENWSZNXUDL-UHFFFAOYSA-M
MW235.35 g/mol
LogP0.96
Rot. Bonds2

About 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate

1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate (PubChem CID 88537317) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
PubChem CID88537317
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C3H6O3S/c1-8(2)6-4-3-5-7-8;1-2-3-7(4,5)6/h3-7H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyIJPZENWSZNXUDL-UHFFFAOYSA-M
XLogP0.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.96
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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Related Compounds

1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537227
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
4-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
CID 88537086
4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate
CID 88537392
cyclopropane;bis(1,1-dimethylpiperidin-1-ium)
CID 67708683
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
1,1-dimethyl-azoniacycloundecane iodide
CID 121010935
sodium;prop-2-ene-1-sulfonate;1,2-xylene
CID 122461988
1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 159048944
1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537087
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680
1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
CID 88537108

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate (CID 88537317) is 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].C[N+]1(C)CCCCC1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is IJPZENWSZNXUDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C3H6O3S/c1-8(2)6-4-3-5-7-8;1-2-3-7(4,5)6/h3-7H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate?
1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 235.35 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).