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

C34H36MgN6O6S2 — CID 5311083

IUPACmagnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.Mg/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;/q2*-1;+2
InChIKeyKWORUUGOSLYAGD-UHFFFAOYSA-N
MW713.14 g/mol
LogP4.68
Rot. Bonds10

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

magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) (PubChem CID 5311083) has the molecular formula C34H36MgN6O6S2 and a molecular weight of 713.14 g/mol. Its IUPAC name is magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide).

Molecular Properties

Compound Namemagnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
PubChem CID5311083
Molecular FormulaC34H36MgN6O6S2
Molecular Weight713.14 g/mol
Exact Mass712.20
IUPAC Namemagnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
SMILESCOc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]
InChIInChI=1S/2C17H18N3O3S.Mg/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;/q2*-1;+2
InChIKeyKWORUUGOSLYAGD-UHFFFAOYSA-N
XLogP4.68
TPSA150.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.14
LogP ≤ 54.68
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)?
The IUPAC name of magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) (CID 5311083) is magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide).
What is the SMILES notation for magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
The canonical SMILES for magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) is COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2].
What is the InChIKey of magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
The InChIKey is KWORUUGOSLYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N3O3S.Mg/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;/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)?
magnesium bis(5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) has a molecular weight of 713.14 g/mol, XLogP of 4.68, 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) is sourced from PubChem (CID 5311083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).