1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate

C14H29NO5S — CID 87566504

IUPAC1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate
SMILESCCCC[N+]1(CCCC)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H26NO.CH4O4S/c1-3-5-9-14(10-6-4-2)11-7-13(15)8-12-14;1-5-6(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBYXJAQDNYATQHI-UHFFFAOYSA-M
MW323.46 g/mol
LogP1.86
Rot. Bonds7

About 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate

1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 87566504) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID87566504
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate
SMILESCCCC[N+]1(CCCC)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H26NO.CH4O4S/c1-3-5-9-14(10-6-4-2)11-7-13(15)8-12-14;1-5-6(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBYXJAQDNYATQHI-UHFFFAOYSA-M
XLogP1.86
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
CID 10324234
1-butyl-1-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570104
4-hexadecyl-1,4-dimethylthiomorpholine-1,4-diium;methyl sulfate
CID 131880713
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
3-(1-hexadecyl-4-hydroxypiperidin-1-ium-1-yl)propane-1-sulfonate
CID 71618362
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate (CID 87566504) is 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate is CCCC[N+]1(CCCC)CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is BYXJAQDNYATQHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO.CH4O4S/c1-3-5-9-14(10-6-4-2)11-7-13(15)8-12-14;1-5-6(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate?
1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 323.46 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87566504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).