2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate

C16H36N2O5S2 — CID 173286616

IUPAC2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
SMILESCC(=O)SCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].C[N+](C)(C)CCS
InChIInChI=1S/C7H16NOS.C5H13NS.2C2H4O2/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-7;2*1-2(3)4/h5-6H2,1-4H3;4-5H2,1-3H3;2*1H3,(H,3,4)/q+1;;;/p-1
InChIKeyHXQFZFRLUQYHDQ-UHFFFAOYSA-M
MW400.61 g/mol
LogP-0.89
Rot. Bonds5

About 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate

2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate (PubChem CID 173286616) has the molecular formula C16H36N2O5S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate.

Molecular Properties

Compound Name2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
PubChem CID173286616
Molecular FormulaC16H36N2O5S2
Molecular Weight400.61 g/mol
Exact Mass400.21
IUPAC Name2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
SMILESCC(=O)SCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].C[N+](C)(C)CCS
InChIInChI=1S/C7H16NOS.C5H13NS.2C2H4O2/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-7;2*1-2(3)4/h5-6H2,1-4H3;4-5H2,1-3H3;2*1H3,(H,3,4)/q+1;;;/p-1
InChIKeyHXQFZFRLUQYHDQ-UHFFFAOYSA-M
XLogP-0.89
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate with MolForge

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

Launch Full Analysis

Related Compounds

acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride
CID 174421202
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
S-(2-iodoethyl) ethanethioate
CID 19083077
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
ethylphosphane;trimethyl(2-sulfanylethyl)azanium
CID 174991084
trimethyl(undecyl)azanium acetate
CID 174998472
trisodium;2-aminoacetate;diacetate
CID 20975811
2-aminoacetate;iron(3+);diacetate
CID 174987571
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
boranuide;bis(tetramethylazanium);acetate
CID 173250936

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate?
The IUPAC name of 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate (CID 173286616) is 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate.
What is the SMILES notation for 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate?
The canonical SMILES for 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate is CC(=O)SCC[N+](C)(C)C.CC(=O)[O-].CC(=O)[O-].C[N+](C)(C)CCS.
What is the InChIKey of 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate?
The InChIKey is HXQFZFRLUQYHDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NOS.C5H13NS.2C2H4O2/c1-7(9)10-6-5-8(2,3)4;1-6(2,3)4-5-7;2*1-2(3)4/h5-6H2,1-4H3;4-5H2,1-3H3;2*1H3,(H,3,4)/q+1;;;/p-1.
What are the key properties of 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate?
2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate has a molecular weight of 400.61 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate is sourced from PubChem (CID 173286616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).