magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate

C19H48MgNNa5O14S2Si — CID 174241059

IUPACmagnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O.O.O.O=C1NS(=O)(=O)c2ccccc21.O[Si](O)(O)O.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.C7H5NO3S.Mg.5Na.H4O4Si.3H2O.7H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;1-5(2,3)4;;;;;;;;;;/h2-12H2,1H3,(H,13,14,15);1-4H,(H,8,9);;;;;;;1-4H;3*1H2;;;;;;;/q;;+2;5*+1;;;;;7*-1
InChIKeyWRJBHVFWMUBIOO-UHFFFAOYSA-N
MW746.06 g/mol
LogP-15.81
Rot. Bonds12

About magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate

magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate (PubChem CID 174241059) has the molecular formula C19H48MgNNa5O14S2Si and a molecular weight of 746.06 g/mol. Its IUPAC name is magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate.

Molecular Properties

Compound Namemagnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate
PubChem CID174241059
Molecular FormulaC19H48MgNNa5O14S2Si
Molecular Weight746.06 g/mol
Exact Mass745.16
IUPAC Namemagnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O.O.O.O=C1NS(=O)(=O)c2ccccc21.O[Si](O)(O)O.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.C7H5NO3S.Mg.5Na.H4O4Si.3H2O.7H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;1-5(2,3)4;;;;;;;;;;/h2-12H2,1H3,(H,13,14,15);1-4H,(H,8,9);;;;;;;1-4H;3*1H2;;;;;;;/q;;+2;5*+1;;;;;7*-1
InChIKeyWRJBHVFWMUBIOO-UHFFFAOYSA-N
XLogP-15.81
TPSA302.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 5-15.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 173388656
CID 173388656
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol
CID 67853402
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate?
The IUPAC name of magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate (CID 174241059) is magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate.
What is the SMILES notation for magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate?
The canonical SMILES for magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate is CCCCCCCCCCCCOS(=O)(=O)O.O.O.O.O=C1NS(=O)(=O)c2ccccc21.O[Si](O)(O)O.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate?
The InChIKey is WRJBHVFWMUBIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C7H5NO3S.Mg.5Na.H4O4Si.3H2O.7H/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;1-5(2,3)4;;;;;;;;;;/h2-12H2,1H3,(H,13,14,15);1-4H,(H,8,9);;;;;;;1-4H;3*1H2;;;;;;;/q;;+2;5*+1;;;;;7*-1.
What are the key properties of magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate?
magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate has a molecular weight of 746.06 g/mol, XLogP of -15.81, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;pentasodium;1,1-dioxo-1,2-benzothiazol-3-one;dodecyl hydrogen sulfate;hydride;silicic acid;trihydrate is sourced from PubChem (CID 174241059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).