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

C8H19N2O2S+ — CID 504336

IUPAC4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C8H19N2O2S/c1-4-13(11,12)9-5-7-10(2,3)8-6-9/h4-8H2,1-3H3/q+1
InChIKeyARVBLGVZMOYDHB-UHFFFAOYSA-N
MW207.32 g/mol
LogP-0.27
Rot. Bonds2

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

4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium (PubChem CID 504336) has the molecular formula C8H19N2O2S+ and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
PubChem CID504336
Molecular FormulaC8H19N2O2S+
Molecular Weight207.32 g/mol
Exact Mass207.12
IUPAC Name4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C8H19N2O2S/c1-4-13(11,12)9-5-7-10(2,3)8-6-9/h4-8H2,1-3H3/q+1
InChIKeyARVBLGVZMOYDHB-UHFFFAOYSA-N
XLogP-0.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 49719424
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CID 3822203
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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium?
The IUPAC name of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium (CID 504336) is 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium.
What is the SMILES notation for 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium?
The canonical SMILES for 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium is CCS(=O)(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium?
The InChIKey is ARVBLGVZMOYDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O2S/c1-4-13(11,12)9-5-7-10(2,3)8-6-9/h4-8H2,1-3H3/q+1.
What are the key properties of 4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium?
4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium has a molecular weight of 207.32 g/mol, XLogP of -0.27, 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 is sourced from PubChem (CID 504336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).