2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate

C10H21N3O5S — CID 20696403

IUPAC2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate
SMILESCNC(=O)OCC[NH+]1CCN(CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H21N3O5S/c1-11-10(14)18-8-6-12-2-4-13(5-3-12)7-9-19(15,16)17/h2-9H2,1H3,(H,11,14)(H,15,16,17)
InChIKeyPELAKRDKAGVVKB-UHFFFAOYSA-N
MW295.36 g/mol
LogP-2.91
Rot. Bonds6

About 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate

2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate (PubChem CID 20696403) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate
PubChem CID20696403
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate
SMILESCNC(=O)OCC[NH+]1CCN(CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H21N3O5S/c1-11-10(14)18-8-6-12-2-4-13(5-3-12)7-9-19(15,16)17/h2-9H2,1H3,(H,11,14)(H,15,16,17)
InChIKeyPELAKRDKAGVVKB-UHFFFAOYSA-N
XLogP-2.91
TPSA103.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-2.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate (CID 20696403) is 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate is CNC(=O)OCC[NH+]1CCN(CCS(=O)(=O)[O-])CC1.
What is the InChIKey of 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate?
The InChIKey is PELAKRDKAGVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-11-10(14)18-8-6-12-2-4-13(5-3-12)7-9-19(15,16)17/h2-9H2,1H3,(H,11,14)(H,15,16,17).
What are the key properties of 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate?
2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate has a molecular weight of 295.36 g/mol, XLogP of -2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 20696403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).