1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate

C12H25NO5S — CID 87567394

IUPAC1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate
SMILESCC(C)[N+]1(C(C)C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H22NO.CH4O4S/c1-9(2)12(10(3)4)7-5-11(13)6-8-12;1-5-6(2,3)4/h9-10H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKEWDZXKDFIXBQX-UHFFFAOYSA-M
MW295.40 g/mol
LogP1.08
Rot. Bonds3

About 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate

1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate (PubChem CID 87567394) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate
PubChem CID87567394
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate
SMILESCC(C)[N+]1(C(C)C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H22NO.CH4O4S/c1-9(2)12(10(3)4)7-5-11(13)6-8-12;1-5-6(2,3)4/h9-10H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKEWDZXKDFIXBQX-UHFFFAOYSA-M
XLogP1.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate (CID 87567394) is 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate is CC(C)[N+]1(C(C)C)CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate?
The InChIKey is KEWDZXKDFIXBQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.CH4O4S/c1-9(2)12(10(3)4)7-5-11(13)6-8-12;1-5-6(2,3)4/h9-10H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate?
1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate has a molecular weight of 295.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)piperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).