methyl sulfate;1-propylpiperidin-1-ium-4-one

C9H19NO5S — CID 87567648

IUPACmethyl sulfate;1-propylpiperidin-1-ium-4-one
SMILESCCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO.CH4O4S/c1-2-5-9-6-3-8(10)4-7-9;1-5-6(2,3)4/h2-7H2,1H3;1H3,(H,2,3,4)
InChIKeySEDCZRZOBPCKRE-UHFFFAOYSA-N
MW253.32 g/mol
LogP-1.26
Rot. Bonds3

About methyl sulfate;1-propylpiperidin-1-ium-4-one

methyl sulfate;1-propylpiperidin-1-ium-4-one (PubChem CID 87567648) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl sulfate;1-propylpiperidin-1-ium-4-one.

Molecular Properties

Compound Namemethyl sulfate;1-propylpiperidin-1-ium-4-one
PubChem CID87567648
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Namemethyl sulfate;1-propylpiperidin-1-ium-4-one
SMILESCCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO.CH4O4S/c1-2-5-9-6-3-8(10)4-7-9;1-5-6(2,3)4/h2-7H2,1H3;1H3,(H,2,3,4)
InChIKeySEDCZRZOBPCKRE-UHFFFAOYSA-N
XLogP-1.26
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl sulfate;1-propylpiperidin-1-ium-4-one?
The IUPAC name of methyl sulfate;1-propylpiperidin-1-ium-4-one (CID 87567648) is methyl sulfate;1-propylpiperidin-1-ium-4-one.
What is the SMILES notation for methyl sulfate;1-propylpiperidin-1-ium-4-one?
The canonical SMILES for methyl sulfate;1-propylpiperidin-1-ium-4-one is CCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;1-propylpiperidin-1-ium-4-one?
The InChIKey is SEDCZRZOBPCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.CH4O4S/c1-2-5-9-6-3-8(10)4-7-9;1-5-6(2,3)4/h2-7H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;1-propylpiperidin-1-ium-4-one?
methyl sulfate;1-propylpiperidin-1-ium-4-one has a molecular weight of 253.32 g/mol, XLogP of -1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;1-propylpiperidin-1-ium-4-one is sourced from PubChem (CID 87567648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).