magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate

C34H44MgN6O9S2+2 — CID 171359947

IUPACmagnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O.O.O.[Mg+2]
InChIInChI=1S/2C17H19N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3,(H,19,20);;3*1H2/q;;+2;;;/t2*24-;;;;/m00..../s1
InChIKeyARGAGMTUBUKMOG-OXLUMUBXSA-N
MW769.20 g/mol
LogP2.94
Rot. Bonds10

About magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate

magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate (PubChem CID 171359947) has the molecular formula C34H44MgN6O9S2+2 and a molecular weight of 769.20 g/mol. Its IUPAC name is magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate.

Molecular Properties

Compound Namemagnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate
PubChem CID171359947
Molecular FormulaC34H44MgN6O9S2+2
Molecular Weight769.20 g/mol
Exact Mass768.25
IUPAC Namemagnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate
SMILESCOc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O.O.O.[Mg+2]
InChIInChI=1S/2C17H19N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3,(H,19,20);;3*1H2/q;;+2;;;/t2*24-;;;;/m00..../s1
InChIKeyARGAGMTUBUKMOG-OXLUMUBXSA-N
XLogP2.94
TPSA248.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.20
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate?
The IUPAC name of magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate (CID 171359947) is magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate.
What is the SMILES notation for magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate?
The canonical SMILES for magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate is COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O.O.O.[Mg+2].
What is the InChIKey of magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate?
The InChIKey is ARGAGMTUBUKMOG-OXLUMUBXSA-N. The full InChI is InChI=1S/2C17H19N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3,(H,19,20);;3*1H2/q;;+2;;;/t2*24-;;;;/m00..../s1.
What are the key properties of magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate?
magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate has a molecular weight of 769.20 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);trihydrate is sourced from PubChem (CID 171359947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).