1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium

C8H19N2O2S+ — CID 123720557

IUPAC1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
SMILESCC[N+]1(C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H19N2O2S/c1-4-10(2)7-5-9(6-8-10)13(3,11)12/h4-8H2,1-3H3/q+1
InChIKeyVTMFJHZKJZCCDL-UHFFFAOYSA-N
MW207.32 g/mol
LogP-0.27
Rot. Bonds2

About 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium

1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium (PubChem CID 123720557) has the molecular formula C8H19N2O2S+ and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
PubChem CID123720557
Molecular FormulaC8H19N2O2S+
Molecular Weight207.32 g/mol
Exact Mass207.12
IUPAC Name1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
SMILESCC[N+]1(C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H19N2O2S/c1-4-10(2)7-5-9(6-8-10)13(3,11)12/h4-8H2,1-3H3/q+1
InChIKeyVTMFJHZKJZCCDL-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

4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
CID 504336
1-iodo-4-methylsulfonylpiperazine
CID 129191929
4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
CID 160649750
N-[[1,4-bis(methylsulfonyl)piperazin-1-ium-1-yl]methyl]methanimine
CID 123800748
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
CID 6944876
7-methylsulfonyl-7-azaspiro[3.5]nonane
CID 126998846
1-methylsulfonylpiperazine
CID 709161
1-(2,2-dimethylbutyl)-4-methylsulfonylpiperazine
CID 134590740
1-hexyl-4-methylsulfonylpiperazine
CID 91481078
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
ethenamine;1-methyl-4-methylsulfonylpiperazine
CID 21311598

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium (CID 123720557) is 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium is CC[N+]1(C)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium?
The InChIKey is VTMFJHZKJZCCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O2S/c1-4-10(2)7-5-9(6-8-10)13(3,11)12/h4-8H2,1-3H3/q+1.
What are the key properties of 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium?
1-ethyl-1-methyl-4-methylsulfonylpiperazin-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 1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 123720557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).