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

C10H21NO5S — CID 87567645

IUPAC1-butylpiperidin-1-ium-4-one;methyl sulfate
SMILESCCCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO.CH4O4S/c1-2-3-6-10-7-4-9(11)5-8-10;1-5-6(2,3)4/h2-8H2,1H3;1H3,(H,2,3,4)
InChIKeyIZLSTBJCVVZWGS-UHFFFAOYSA-N
MW267.35 g/mol
LogP-0.87
Rot. Bonds4

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

1-butylpiperidin-1-ium-4-one;methyl sulfate (PubChem CID 87567645) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-butylpiperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1-butylpiperidin-1-ium-4-one;methyl sulfate
PubChem CID87567645
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name1-butylpiperidin-1-ium-4-one;methyl sulfate
SMILESCCCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO.CH4O4S/c1-2-3-6-10-7-4-9(11)5-8-10;1-5-6(2,3)4/h2-8H2,1H3;1H3,(H,2,3,4)
InChIKeyIZLSTBJCVVZWGS-UHFFFAOYSA-N
XLogP-0.87
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.87
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 1-butylpiperidin-1-ium-4-one;methyl sulfate?
The IUPAC name of 1-butylpiperidin-1-ium-4-one;methyl sulfate (CID 87567645) is 1-butylpiperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1-butylpiperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1-butylpiperidin-1-ium-4-one;methyl sulfate is CCCC[NH+]1CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-butylpiperidin-1-ium-4-one;methyl sulfate?
The InChIKey is IZLSTBJCVVZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.CH4O4S/c1-2-3-6-10-7-4-9(11)5-8-10;1-5-6(2,3)4/h2-8H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-butylpiperidin-1-ium-4-one;methyl sulfate?
1-butylpiperidin-1-ium-4-one;methyl sulfate has a molecular weight of 267.35 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpiperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87567645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).