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

C17H27Cl2MgN3O7S — CID 54576863

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

magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate (PubChem CID 54576863) has the molecular formula C17H27Cl2MgN3O7S and a molecular weight of 512.70 g/mol. Its IUPAC name is magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate.

Molecular Properties

• Compound Name: magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
• PubChem CID: 54576863
• Molecular Formula: C17H27Cl2MgN3O7S
• Molecular Weight: 512.70 g/mol
• Exact Mass: 511.08
• IUPAC Name: magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
• SMILES: COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O.O.O.O.[Cl-].[Cl-].[Mg+2]
• InChI: InChI=1S/C17H19N3O3S.2ClH.Mg.4H2O/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;;;/h5-8H,9H2,1-4H3,(H,19,20);2*1H;;4*1H2/q;;;+2;;;;/p-2/t24-;;;;;;;/m0......./s1
• InChIKey: HMLRESQFTJCKLX-YKBQGXKTSA-L
• XLogP: -6.77
• TPSA: 203.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	-6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate?

The IUPAC name of magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate (CID 54576863) is magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate.

What is the SMILES notation for magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate?

The canonical SMILES for magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate is COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O.O.O.O.[Cl-].[Cl-].[Mg+2].

What is the InChIKey of magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate?

The InChIKey is HMLRESQFTJCKLX-YKBQGXKTSA-L. The full InChI is InChI=1S/C17H19N3O3S.2ClH.Mg.4H2O/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;;;/h5-8H,9H2,1-4H3,(H,19,20);2*1H;;4*1H2/q;;;+2;;;;/p-2/t24-;;;;;;;/m0......./s1.

What are the key properties of magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate?

magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate has a molecular weight of 512.70 g/mol, XLogP of -6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate is sourced from PubChem (CID 54576863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).