dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride

C19H36Mg2O6S — CID 173439099

IUPACdimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2]
InChIInChI=1S/C18H30O3S.CH2O3.2Mg.4H/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;;;/q;;2*+2;4*-1
InChIKeyHPNWKLUDQQMCFX-UHFFFAOYSA-N
MW441.17 g/mol
LogP5.31
Rot. Bonds12

About dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride

dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride (PubChem CID 173439099) has the molecular formula C19H36Mg2O6S and a molecular weight of 441.17 g/mol. Its IUPAC name is dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namedimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
PubChem CID173439099
Molecular FormulaC19H36Mg2O6S
Molecular Weight441.17 g/mol
Exact Mass440.19
IUPAC Namedimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2]
InChIInChI=1S/C18H30O3S.CH2O3.2Mg.4H/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;;;/q;;2*+2;4*-1
InChIKeyHPNWKLUDQQMCFX-UHFFFAOYSA-N
XLogP5.31
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.17
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride?
The IUPAC name of dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride (CID 173439099) is dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride.
What is the SMILES notation for dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride?
The canonical SMILES for dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.[H-].[H-].[H-].[H-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride?
The InChIKey is HPNWKLUDQQMCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.CH2O3.2Mg.4H/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;;;/q;;2*+2;4*-1.
What are the key properties of dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride?
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride has a molecular weight of 441.17 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).