1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate

C13H29NO4S — CID 122641850

IUPAC1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(CC)C(C)CCCC1C
InChIInChI=1S/C11H24N.C2H6O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-2-6-7(3,4)5/h10-11H,5-9H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZFLMFVCBWBVOSQ-UHFFFAOYSA-M
MW295.44 g/mol
LogP2.29
Rot. Bonds4

About 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate

1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate (PubChem CID 122641850) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate.

Molecular Properties

Compound Name1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate
PubChem CID122641850
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(CC)C(C)CCCC1C
InChIInChI=1S/C11H24N.C2H6O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-2-6-7(3,4)5/h10-11H,5-9H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZFLMFVCBWBVOSQ-UHFFFAOYSA-M
XLogP2.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate?
The IUPAC name of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate (CID 122641850) is 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate.
What is the SMILES notation for 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate?
The canonical SMILES for 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(CC)C(C)CCCC1C.
What is the InChIKey of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate?
The InChIKey is ZFLMFVCBWBVOSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.C2H6O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-2-6-7(3,4)5/h10-11H,5-9H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate?
1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate has a molecular weight of 295.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2,6-dimethylpiperidin-1-ium;ethyl sulfate is sourced from PubChem (CID 122641850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).