1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide

C25H53IN2O2S — CID 24945082

IUPAC1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C25H53N2O2S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26;/h4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyLZZQNABSSCBWDG-UHFFFAOYSA-M
MW572.68 g/mol
LogP3.36
Rot. Bonds19

About 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide

1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide (PubChem CID 24945082) has the molecular formula C25H53IN2O2S and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
PubChem CID24945082
Molecular FormulaC25H53IN2O2S
Molecular Weight572.68 g/mol
Exact Mass572.29
IUPAC Name1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C25H53N2O2S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26;/h4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyLZZQNABSSCBWDG-UHFFFAOYSA-M
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide 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-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide?
The IUPAC name of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide (CID 24945082) is 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide.
What is the SMILES notation for 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide?
The canonical SMILES for 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide is CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1.[I-].
What is the InChIKey of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide?
The InChIKey is LZZQNABSSCBWDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H53N2O2S.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26;/h4-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide?
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide has a molecular weight of 572.68 g/mol, XLogP of 3.36, 19 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-octadecylsulfonylpiperazin-1-ium iodide is sourced from PubChem (CID 24945082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).