ethyl sulfate;1,1,2-triethylpiperidin-1-ium

C13H29NO4S — CID 122621519

IUPACethyl sulfate;1,1,2-triethylpiperidin-1-ium
SMILESCCC1CCCC[N+]1(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H24N.C2H6O4S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-6-7(3,4)5/h11H,4-10H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZSSWWXIZALNRFC-UHFFFAOYSA-M
MW295.44 g/mol
LogP2.29
Rot. Bonds5

About ethyl sulfate;1,1,2-triethylpiperidin-1-ium

ethyl sulfate;1,1,2-triethylpiperidin-1-ium (PubChem CID 122621519) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is ethyl sulfate;1,1,2-triethylpiperidin-1-ium.

Molecular Properties

Compound Nameethyl sulfate;1,1,2-triethylpiperidin-1-ium
PubChem CID122621519
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Nameethyl sulfate;1,1,2-triethylpiperidin-1-ium
SMILESCCC1CCCC[N+]1(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H24N.C2H6O4S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-6-7(3,4)5/h11H,4-10H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZSSWWXIZALNRFC-UHFFFAOYSA-M
XLogP2.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;1,1,2-triethylpiperidin-1-ium?
The IUPAC name of ethyl sulfate;1,1,2-triethylpiperidin-1-ium (CID 122621519) is ethyl sulfate;1,1,2-triethylpiperidin-1-ium.
What is the SMILES notation for ethyl sulfate;1,1,2-triethylpiperidin-1-ium?
The canonical SMILES for ethyl sulfate;1,1,2-triethylpiperidin-1-ium is CCC1CCCC[N+]1(CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;1,1,2-triethylpiperidin-1-ium?
The InChIKey is ZSSWWXIZALNRFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.C2H6O4S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-6-7(3,4)5/h11H,4-10H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;1,1,2-triethylpiperidin-1-ium?
ethyl sulfate;1,1,2-triethylpiperidin-1-ium has a molecular weight of 295.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;1,1,2-triethylpiperidin-1-ium is sourced from PubChem (CID 122621519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).