magnesium;bis(2-acetamidoethanesulfonate);dihydrate

C8H20MgN2O10S2 — CID 101042984

IUPACmagnesium;bis(2-acetamidoethanesulfonate);dihydrate
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Mg+2]
InChIInChI=1S/2C4H9NO4S.Mg.2H2O/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);;2*1H2/q;;+2;;/p-2
InChIKeyMVYDLSSQGIFWMI-UHFFFAOYSA-L
MW392.69 g/mol
LogP-4.69
Rot. Bonds6

About magnesium;bis(2-acetamidoethanesulfonate);dihydrate

magnesium;bis(2-acetamidoethanesulfonate);dihydrate (PubChem CID 101042984) has the molecular formula C8H20MgN2O10S2 and a molecular weight of 392.69 g/mol. Its IUPAC name is magnesium;bis(2-acetamidoethanesulfonate);dihydrate.

Molecular Properties

Compound Namemagnesium;bis(2-acetamidoethanesulfonate);dihydrate
PubChem CID101042984
Molecular FormulaC8H20MgN2O10S2
Molecular Weight392.69 g/mol
Exact Mass392.04
IUPAC Namemagnesium;bis(2-acetamidoethanesulfonate);dihydrate
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Mg+2]
InChIInChI=1S/2C4H9NO4S.Mg.2H2O/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);;2*1H2/q;;+2;;/p-2
InChIKeyMVYDLSSQGIFWMI-UHFFFAOYSA-L
XLogP-4.69
TPSA235.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.69
LogP ≤ 5-4.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate Calcium
CID 155434
N-Acetyltaurine
CID 159864
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
Magnesium N-acetyl taurate
CID 158655510
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995
2-Acetamidoethanesulfonate
CID 20521519
Calcium acetylaminopropane sulfonate
CID 87094704
Sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
CID 134896553

Frequently Asked Questions

What is the IUPAC name of magnesium;bis(2-acetamidoethanesulfonate);dihydrate?
The IUPAC name of magnesium;bis(2-acetamidoethanesulfonate);dihydrate (CID 101042984) is magnesium;bis(2-acetamidoethanesulfonate);dihydrate.
What is the SMILES notation for magnesium;bis(2-acetamidoethanesulfonate);dihydrate?
The canonical SMILES for magnesium;bis(2-acetamidoethanesulfonate);dihydrate is CC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Mg+2].
What is the InChIKey of magnesium;bis(2-acetamidoethanesulfonate);dihydrate?
The InChIKey is MVYDLSSQGIFWMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H9NO4S.Mg.2H2O/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);;2*1H2/q;;+2;;/p-2.
What are the key properties of magnesium;bis(2-acetamidoethanesulfonate);dihydrate?
magnesium;bis(2-acetamidoethanesulfonate);dihydrate has a molecular weight of 392.69 g/mol, XLogP of -4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(2-acetamidoethanesulfonate);dihydrate is sourced from PubChem (CID 101042984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).