cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium

C14H27NO3S — CID 88537123

IUPACcyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
SMILESCC[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C8H18N.C6H10O3S/c1-3-9(2)7-5-4-6-8-9;7-10(8,9)6-4-2-1-3-5-6/h3-8H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyQXAFCAUEBOHYIH-UHFFFAOYSA-M
MW289.44 g/mol
LogP2.63
Rot. Bonds2

About cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium

cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium (PubChem CID 88537123) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Namecyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
PubChem CID88537123
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namecyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
SMILESCC[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C8H18N.C6H10O3S/c1-3-9(2)7-5-4-6-8-9;7-10(8,9)6-4-2-1-3-5-6/h3-8H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyQXAFCAUEBOHYIH-UHFFFAOYSA-M
XLogP2.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The IUPAC name of cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium (CID 88537123) is cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium.
What is the SMILES notation for cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The canonical SMILES for cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium is CC[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1.
What is the InChIKey of cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
The InChIKey is QXAFCAUEBOHYIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.C6H10O3S/c1-3-9(2)7-5-4-6-8-9;7-10(8,9)6-4-2-1-3-5-6/h3-8H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1.
What are the key properties of cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium?
cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium has a molecular weight of 289.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 88537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).