ethanesulfonate;trimethyl(octyl)azanium

C13H31NO3S — CID 87092506

IUPACethanesulfonate;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.CCS(=O)(=O)[O-]
InChIInChI=1S/C11H26N.C2H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-6(3,4)5/h5-11H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWAZMOXWIGSXFCY-UHFFFAOYSA-M
MW281.46 g/mol
LogP2.60
Rot. Bonds8

About ethanesulfonate;trimethyl(octyl)azanium

ethanesulfonate;trimethyl(octyl)azanium (PubChem CID 87092506) has the molecular formula C13H31NO3S and a molecular weight of 281.46 g/mol. Its IUPAC name is ethanesulfonate;trimethyl(octyl)azanium.

Molecular Properties

Compound Nameethanesulfonate;trimethyl(octyl)azanium
PubChem CID87092506
Molecular FormulaC13H31NO3S
Molecular Weight281.46 g/mol
Exact Mass281.20
IUPAC Nameethanesulfonate;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.CCS(=O)(=O)[O-]
InChIInChI=1S/C11H26N.C2H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-6(3,4)5/h5-11H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWAZMOXWIGSXFCY-UHFFFAOYSA-M
XLogP2.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethanesulfonate;trimethyl(octyl)azanium 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 ethanesulfonate;trimethyl(octyl)azanium?
The IUPAC name of ethanesulfonate;trimethyl(octyl)azanium (CID 87092506) is ethanesulfonate;trimethyl(octyl)azanium.
What is the SMILES notation for ethanesulfonate;trimethyl(octyl)azanium?
The canonical SMILES for ethanesulfonate;trimethyl(octyl)azanium is CCCCCCCC[N+](C)(C)C.CCS(=O)(=O)[O-].
What is the InChIKey of ethanesulfonate;trimethyl(octyl)azanium?
The InChIKey is WAZMOXWIGSXFCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N.C2H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-6(3,4)5/h5-11H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethanesulfonate;trimethyl(octyl)azanium?
ethanesulfonate;trimethyl(octyl)azanium has a molecular weight of 281.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;trimethyl(octyl)azanium is sourced from PubChem (CID 87092506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).