4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium

C19H41N2O2S+ — CID 24945350

IUPAC4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
SMILESCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C19H41N2O2S/c1-4-6-7-8-9-10-11-12-13-14-19-24(22,23)20-15-17-21(3,5-2)18-16-20/h4-19H2,1-3H3/q+1
InChIKeyNAGZGHOATDIFSV-UHFFFAOYSA-N
MW361.62 g/mol
LogP4.02
Rot. Bonds13

About 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium

4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium (PubChem CID 24945350) has the molecular formula C19H41N2O2S+ and a molecular weight of 361.62 g/mol. Its IUPAC name is 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
PubChem CID24945350
Molecular FormulaC19H41N2O2S+
Molecular Weight361.62 g/mol
Exact Mass361.29
IUPAC Name4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
SMILESCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C19H41N2O2S/c1-4-6-7-8-9-10-11-12-13-14-19-24(22,23)20-15-17-21(3,5-2)18-16-20/h4-19H2,1-3H3/q+1
InChIKeyNAGZGHOATDIFSV-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 54.02
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 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-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 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium?
The IUPAC name of 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium (CID 24945350) is 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium.
What is the SMILES notation for 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium?
The canonical SMILES for 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium is CCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1.
What is the InChIKey of 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium?
The InChIKey is NAGZGHOATDIFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N2O2S/c1-4-6-7-8-9-10-11-12-13-14-19-24(22,23)20-15-17-21(3,5-2)18-16-20/h4-19H2,1-3H3/q+1.
What are the key properties of 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium?
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium has a molecular weight of 361.62 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium is sourced from PubChem (CID 24945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).