2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate

C11H22N2O5S — CID 163394821

IUPAC2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate
SMILESCC(=O)NCC[N+]1(CCOS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C11H22N2O5S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)
InChIKeyJYCUBQPXYJWJQA-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.40
Rot. Bonds7

About 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate

2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate (PubChem CID 163394821) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate.

Molecular Properties

Compound Name2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate
PubChem CID163394821
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate
SMILESCC(=O)NCC[N+]1(CCOS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C11H22N2O5S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)
InChIKeyJYCUBQPXYJWJQA-UHFFFAOYSA-N
XLogP-0.40
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate?
The IUPAC name of 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate (CID 163394821) is 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate.
What is the SMILES notation for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate?
The canonical SMILES for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate is CC(=O)NCC[N+]1(CCOS(=O)(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate?
The InChIKey is JYCUBQPXYJWJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17).
What are the key properties of 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate?
2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate has a molecular weight of 294.37 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethyl sulfate is sourced from PubChem (CID 163394821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).