1,1-dimethyl-4-methylsulfonylpiperazin-1-ium

C7H17N2O2S+ — CID 20614578

IUPAC1,1-dimethyl-4-methylsulfonylpiperazin-1-ium
SMILESC[N+]1(C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H17N2O2S/c1-9(2)6-4-8(5-7-9)12(3,10)11/h4-7H2,1-3H3/q+1
InChIKeySXMUPVLCNHVWLN-UHFFFAOYSA-N
MW193.29 g/mol
LogP-0.66
Rot. Bonds1

About 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium

1,1-dimethyl-4-methylsulfonylpiperazin-1-ium (PubChem CID 20614578) has the molecular formula C7H17N2O2S+ and a molecular weight of 193.29 g/mol. Its IUPAC name is 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-methylsulfonylpiperazin-1-ium
PubChem CID20614578
Molecular FormulaC7H17N2O2S+
Molecular Weight193.29 g/mol
Exact Mass193.10
IUPAC Name1,1-dimethyl-4-methylsulfonylpiperazin-1-ium
SMILESC[N+]1(C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H17N2O2S/c1-9(2)6-4-8(5-7-9)12(3,10)11/h4-7H2,1-3H3/q+1
InChIKeySXMUPVLCNHVWLN-UHFFFAOYSA-N
XLogP-0.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 5-0.66
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

1,4-Bis(methylsulfonyl)piperazine
CID 234936
1-(Methanesulfonyl)-4-methylpiperazine
CID 817770
2-(4-Methanesulfonylpiperazin-1-yl)ethan-1-amine
CID 43252224
1-(2,2-Dimethylpropyl)-4-methylsulfonylpiperazine
CID 59148133
1-Methylsulfonyl-4-pentan-3-ylpiperazine
CID 130370553
1-Ethyl-4-(methylsulfonyl)piperazine
CID 4205089
1-Methyl-4-methylsulfinylpiperazine
CID 23530689
1-Methylsulfonyl-4-pent-3-ynylpiperazine
CID 132284318
1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 49720669
1-Fluoro-4-methylsulfonylpiperazine
CID 91190215
1-(Fluoromethyl)-4-methylsulfonylpiperazine
CID 141057932
Piperazine, 1-(ethylsulfonyl)-4-methyl-
CID 222674

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium (CID 20614578) is 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium is C[N+]1(C)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium?
The InChIKey is SXMUPVLCNHVWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N2O2S/c1-9(2)6-4-8(5-7-9)12(3,10)11/h4-7H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium?
1,1-dimethyl-4-methylsulfonylpiperazin-1-ium has a molecular weight of 193.29 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 20614578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).