magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate

C34H38MgN6O7S2 — CID 18183616

IUPACmagnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.Mg.H2O/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;;1H2/q2*-1;+2;
InChIKeyLGRFYKXKCZKDLS-UHFFFAOYSA-N
MW731.15 g/mol
LogP3.85
Rot. Bonds10

About magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate

magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate (PubChem CID 18183616) has the molecular formula C34H38MgN6O7S2 and a molecular weight of 731.15 g/mol. Its IUPAC name is magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate.

Molecular Properties

Compound Namemagnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate
PubChem CID18183616
Molecular FormulaC34H38MgN6O7S2
Molecular Weight731.15 g/mol
Exact Mass730.21
IUPAC Namemagnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.Mg.H2O/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;;1H2/q2*-1;+2;
InChIKeyLGRFYKXKCZKDLS-UHFFFAOYSA-N
XLogP3.85
TPSA182.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.15
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate?
The IUPAC name of magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate (CID 18183616) is magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate.
What is the SMILES notation for magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate?
The canonical SMILES for magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate is COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.[Mg+2].
What is the InChIKey of magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate?
The InChIKey is LGRFYKXKCZKDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N3O3S.Mg.H2O/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;;1H2/q2*-1;+2;.
What are the key properties of magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate?
magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate has a molecular weight of 731.15 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);hydrate is sourced from PubChem (CID 18183616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).