propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one

C12H19NO5S — CID 11818577

IUPACpropan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
SMILESCC(=O)CC[n+]1ccccc1.CC(C)OS(=O)(=O)[O-]
InChIInChI=1S/C9H12NO.C3H8O4S/c1-9(11)5-8-10-6-3-2-4-7-10;1-3(2)7-8(4,5)6/h2-4,6-7H,5,8H2,1H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1
InChIKeyUKULBKPTPBOSKC-UHFFFAOYSA-M
MW289.35 g/mol
LogP0.82
Rot. Bonds5

About propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one

propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one (PubChem CID 11818577) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one.

Molecular Properties

Compound Namepropan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
PubChem CID11818577
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namepropan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
SMILESCC(=O)CC[n+]1ccccc1.CC(C)OS(=O)(=O)[O-]
InChIInChI=1S/C9H12NO.C3H8O4S/c1-9(11)5-8-10-6-3-2-4-7-10;1-3(2)7-8(4,5)6/h2-4,6-7H,5,8H2,1H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1
InChIKeyUKULBKPTPBOSKC-UHFFFAOYSA-M
XLogP0.82
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
CID 139061762
azanium propan-2-yl sulfate
CID 87164881
3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)pentanoic acid bromide
CID 82033904
1-pyridin-1-ium-1-ylpropane-2-sulfonate
CID 172689606
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
CID 70818234
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
2-pyridin-1-ium-1-ylethyl acetate chloride
CID 23336898
3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
CID 82033893
3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
CID 15090841
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381

Frequently Asked Questions

What is the IUPAC name of propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one?
The IUPAC name of propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one (CID 11818577) is propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one.
What is the SMILES notation for propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one?
The canonical SMILES for propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one is CC(=O)CC[n+]1ccccc1.CC(C)OS(=O)(=O)[O-].
What is the InChIKey of propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one?
The InChIKey is UKULBKPTPBOSKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO.C3H8O4S/c1-9(11)5-8-10-6-3-2-4-7-10;1-3(2)7-8(4,5)6/h2-4,6-7H,5,8H2,1H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one?
propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one has a molecular weight of 289.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one is sourced from PubChem (CID 11818577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).