magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate

C10H14MgN2O9S3 — CID 11954309

IUPACmagnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate
SMILESO.O.O.O=S(=O)([O-])[O-].[Mg+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Mg.H2O4S.3H2O/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;1-5(2,3)4;;;/h1-8H;;(H2,1,2,3,4);3*1H2/q;+2;;;;/p-2
InChIKeyFNJVKRQYEQVPLK-UHFFFAOYSA-L
MW426.73 g/mol
LogP-2.44
Rot. Bonds3

About magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate

magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate (PubChem CID 11954309) has the molecular formula C10H14MgN2O9S3 and a molecular weight of 426.73 g/mol. Its IUPAC name is magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate.

Molecular Properties

Compound Namemagnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate
PubChem CID11954309
Molecular FormulaC10H14MgN2O9S3
Molecular Weight426.73 g/mol
Exact Mass425.97
IUPAC Namemagnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate
SMILESO.O.O.O=S(=O)([O-])[O-].[Mg+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Mg.H2O4S.3H2O/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;1-5(2,3)4;;;/h1-8H;;(H2,1,2,3,4);3*1H2/q;+2;;;;/p-2
InChIKeyFNJVKRQYEQVPLK-UHFFFAOYSA-L
XLogP-2.44
TPSA228.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate?
The IUPAC name of magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate (CID 11954309) is magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate.
What is the SMILES notation for magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate?
The canonical SMILES for magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate is O.O.O.O=S(=O)([O-])[O-].[Mg+2].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].
What is the InChIKey of magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate?
The InChIKey is FNJVKRQYEQVPLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2O2S2.Mg.H2O4S.3H2O/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;1-5(2,3)4;;;/h1-8H;;(H2,1,2,3,4);3*1H2/q;+2;;;;/p-2.
What are the key properties of magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate?
magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate has a molecular weight of 426.73 g/mol, XLogP of -2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate;trihydrate is sourced from PubChem (CID 11954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).