magnesium bis(2-hydroxyoctadecane-1-sulfonate)

C36H74MgO8S2 — CID 122611149

IUPACmagnesium bis(2-hydroxyoctadecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C18H38O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-23(20,21)22;/h2*18-19H,2-17H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyUWBHREIDLXDCGY-UHFFFAOYSA-L
MW723.42 g/mol
LogP9.15
Rot. Bonds34

About magnesium bis(2-hydroxyoctadecane-1-sulfonate)

magnesium bis(2-hydroxyoctadecane-1-sulfonate) (PubChem CID 122611149) has the molecular formula C36H74MgO8S2 and a molecular weight of 723.42 g/mol. Its IUPAC name is magnesium bis(2-hydroxyoctadecane-1-sulfonate).

Molecular Properties

Compound Namemagnesium bis(2-hydroxyoctadecane-1-sulfonate)
PubChem CID122611149
Molecular FormulaC36H74MgO8S2
Molecular Weight723.42 g/mol
Exact Mass722.47
IUPAC Namemagnesium bis(2-hydroxyoctadecane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C18H38O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-23(20,21)22;/h2*18-19H,2-17H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyUWBHREIDLXDCGY-UHFFFAOYSA-L
XLogP9.15
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.42
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
(5S)-octadecan-5-ol
CID 98231191
icosane-5,11-diol
CID 170722582

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-hydroxyoctadecane-1-sulfonate)?
The IUPAC name of magnesium bis(2-hydroxyoctadecane-1-sulfonate) (CID 122611149) is magnesium bis(2-hydroxyoctadecane-1-sulfonate).
What is the SMILES notation for magnesium bis(2-hydroxyoctadecane-1-sulfonate)?
The canonical SMILES for magnesium bis(2-hydroxyoctadecane-1-sulfonate) is CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-hydroxyoctadecane-1-sulfonate)?
The InChIKey is UWBHREIDLXDCGY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H38O4S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-23(20,21)22;/h2*18-19H,2-17H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of magnesium bis(2-hydroxyoctadecane-1-sulfonate)?
magnesium bis(2-hydroxyoctadecane-1-sulfonate) has a molecular weight of 723.42 g/mol, XLogP of 9.15, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-hydroxyoctadecane-1-sulfonate) is sourced from PubChem (CID 122611149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).