4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide

C8H19IN2O2S — CID 504335

IUPAC4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide
SMILESCCS(=O)(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H19N2O2S.HI/c1-4-13(11,12)9-5-7-10(2,3)8-6-9;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyCIUCVOWXFOTNLI-UHFFFAOYSA-M
MW334.22 g/mol
LogP-3.27
Rot. Bonds2

About 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide

4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide (PubChem CID 504335) has the molecular formula C8H19IN2O2S and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide
PubChem CID504335
Molecular FormulaC8H19IN2O2S
Molecular Weight334.22 g/mol
Exact Mass334.02
IUPAC Name4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide
SMILESCCS(=O)(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H19N2O2S.HI/c1-4-13(11,12)9-5-7-10(2,3)8-6-9;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyCIUCVOWXFOTNLI-UHFFFAOYSA-M
XLogP-3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide?
The IUPAC name of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide (CID 504335) is 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide.
What is the SMILES notation for 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide?
The canonical SMILES for 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide is CCS(=O)(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide?
The InChIKey is CIUCVOWXFOTNLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N2O2S.HI/c1-4-13(11,12)9-5-7-10(2,3)8-6-9;/h4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide?
4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide has a molecular weight of 334.22 g/mol, XLogP of -3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium iodide is sourced from PubChem (CID 504335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).