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

C34H42MgN6O9S2 — CID 21121303

IUPACmagnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.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;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1
InChIKeyVEVZQDGATGBLIC-OXLUMUBXSA-N
MW767.18 g/mol
LogP2.20
Rot. Bonds10

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

magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (PubChem CID 21121303) has the molecular formula C34H42MgN6O9S2 and a molecular weight of 767.18 g/mol. Its IUPAC name is magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.

Molecular Properties

Compound Namemagnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
PubChem CID21121303
Molecular FormulaC34H42MgN6O9S2
Molecular Weight767.18 g/mol
Exact Mass766.23
IUPAC Namemagnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.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;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1
InChIKeyVEVZQDGATGBLIC-OXLUMUBXSA-N
XLogP2.20
TPSA245.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.18
LogP ≤ 52.20
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-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The IUPAC name of magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (CID 21121303) is magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.
What is the SMILES notation for magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The canonical SMILES for magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate is COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.[Mg+2].
What is the InChIKey of magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The InChIKey is VEVZQDGATGBLIC-OXLUMUBXSA-N. The full InChI is InChI=1S/2C17H18N3O3S.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;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1.
What are the key properties of magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
magnesium;bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate has a molecular weight of 767.18 g/mol, XLogP of 2.20, 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-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate is sourced from PubChem (CID 21121303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).