4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine

C12H24N2O3S — CID 88553542

IUPAC4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine
SMILES[CH2-][NH+]1CCC(OC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C12H24N2O3S/c1-13-7-3-11(4-8-13)17-12-5-9-14(10-6-12)18(2,15)16/h11-13H,1,3-10H2,2H3
InChIKeyXGDVBXMWKILEOQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.73
Rot. Bonds3

About 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine

4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine (PubChem CID 88553542) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine
PubChem CID88553542
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine
SMILES[CH2-][NH+]1CCC(OC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C12H24N2O3S/c1-13-7-3-11(4-8-13)17-12-5-9-14(10-6-12)18(2,15)16/h11-13H,1,3-10H2,2H3
InChIKeyXGDVBXMWKILEOQ-UHFFFAOYSA-N
XLogP-0.73
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine?
The IUPAC name of 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine (CID 88553542) is 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine?
The canonical SMILES for 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine is [CH2-][NH+]1CCC(OC2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine?
The InChIKey is XGDVBXMWKILEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-13-7-3-11(4-8-13)17-12-5-9-14(10-6-12)18(2,15)16/h11-13H,1,3-10H2,2H3.
What are the key properties of 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine?
4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine has a molecular weight of 276.40 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methanidylpiperidin-1-ium-4-yl)oxy-1-methylsulfonylpiperidine is sourced from PubChem (CID 88553542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).