1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium

C10H23N2S+ — CID 91034346

IUPAC1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium
SMILESCCSCC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H23N2S/c1-4-13-10-9-12(3)7-5-11(2)6-8-12/h4-10H2,1-3H3/q+1
InChIKeyLILSDDBVMZFGTK-UHFFFAOYSA-N
MW203.37 g/mol
LogP1.13
Rot. Bonds4

About 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium

1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium (PubChem CID 91034346) has the molecular formula C10H23N2S+ and a molecular weight of 203.37 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium
PubChem CID91034346
Molecular FormulaC10H23N2S+
Molecular Weight203.37 g/mol
Exact Mass203.16
IUPAC Name1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium
SMILESCCSCC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H23N2S/c1-4-13-10-9-12(3)7-5-11(2)6-8-12/h4-10H2,1-3H3/q+1
InChIKeyLILSDDBVMZFGTK-UHFFFAOYSA-N
XLogP1.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium (CID 91034346) is 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium is CCSCC[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium?
The InChIKey is LILSDDBVMZFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N2S/c1-4-13-10-9-12(3)7-5-11(2)6-8-12/h4-10H2,1-3H3/q+1.
What are the key properties of 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium?
1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium has a molecular weight of 203.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 91034346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).