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

C12H27NO4S — CID 122621694

IUPAC1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate
SMILESCC[N+]1(CC)C(C)CCCC1C.COS(=O)(=O)[O-]
InChIInChI=1S/C11H24N.CH4O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-5-6(2,3)4/h10-11H,5-9H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLJHVYGIZXZZPFC-UHFFFAOYSA-M
MW281.42 g/mol
LogP1.90
Rot. Bonds3

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

1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate (PubChem CID 122621694) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate.

Molecular Properties

Compound Name1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate
PubChem CID122621694
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate
SMILESCC[N+]1(CC)C(C)CCCC1C.COS(=O)(=O)[O-]
InChIInChI=1S/C11H24N.CH4O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-5-6(2,3)4/h10-11H,5-9H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLJHVYGIZXZZPFC-UHFFFAOYSA-M
XLogP1.90
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.90
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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Related Compounds

gold(1+);methyl sulfate
CID 11965801
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
(2R,6R)-2,6-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium
CID 122482659
ethyl(propyl)azanium;methyl sulfate
CID 139650778
1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate
CID 87566504
methyl sulfate;undecylazanium
CID 18691759
dimethyl-bis(2-oxoethyl)azanium;methyl sulfate
CID 18999244
4-ethylcyclohexane-1-sulfonate
CID 140502765
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
CID 141100350

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate?
The IUPAC name of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate (CID 122621694) is 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate.
What is the SMILES notation for 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate?
The canonical SMILES for 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate is CC[N+]1(CC)C(C)CCCC1C.COS(=O)(=O)[O-].
What is the InChIKey of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate?
The InChIKey is LJHVYGIZXZZPFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.CH4O4S/c1-5-12(6-2)10(3)8-7-9-11(12)4;1-5-6(2,3)4/h10-11H,5-9H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate?
1,1-diethyl-2,6-dimethylpiperidin-1-ium;methyl sulfate has a molecular weight of 281.42 g/mol, XLogP of 1.90, 3 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;methyl sulfate is sourced from PubChem (CID 122621694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).