2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate

C11H22N2O4S — CID 163394766

IUPAC2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate
SMILESCC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C11H22N2O4S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)
InChIKeyBRCQEOWIARIYBZ-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.33
Rot. Bonds6

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

2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate (PubChem CID 163394766) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate
PubChem CID163394766
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate
SMILESCC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C11H22N2O4S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)
InChIKeyBRCQEOWIARIYBZ-UHFFFAOYSA-N
XLogP-0.33
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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]ethanesulfonate?
The IUPAC name of 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate (CID 163394766) is 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate is CC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate?
The InChIKey is BRCQEOWIARIYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(14)12-5-8-13(6-3-2-4-7-13)9-10-18(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]ethanesulfonate?
2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate has a molecular weight of 278.37 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 163394766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).