magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)

C28H40MgN2O8 — CID 157491649

IUPACmagnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)
SMILESO=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.O=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.[Mg+2]
InChIInChI=1S/2C14H21NO4.Mg/c2*16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;/h2*9-11H,1-8H2,(H,15,16)(H,17,18);/q;;+2/p-2
InChIKeyBXIPPSFNQIKSFJ-UHFFFAOYSA-L
MW556.94 g/mol
LogP-0.70
Rot. Bonds10

About magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)

magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate) (PubChem CID 157491649) has the molecular formula C28H40MgN2O8 and a molecular weight of 556.94 g/mol. Its IUPAC name is magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate).

Molecular Properties

Compound Namemagnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)
PubChem CID157491649
Molecular FormulaC28H40MgN2O8
Molecular Weight556.94 g/mol
Exact Mass556.26
IUPAC Namemagnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)
SMILESO=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.O=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.[Mg+2]
InChIInChI=1S/2C14H21NO4.Mg/c2*16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;/h2*9-11H,1-8H2,(H,15,16)(H,17,18);/q;;+2/p-2
InChIKeyBXIPPSFNQIKSFJ-UHFFFAOYSA-L
XLogP-0.70
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.94
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)?
The IUPAC name of magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate) (CID 157491649) is magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate).
What is the SMILES notation for magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)?
The canonical SMILES for magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate) is O=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.O=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.[Mg+2].
What is the InChIKey of magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)?
The InChIKey is BXIPPSFNQIKSFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H21NO4.Mg/c2*16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;/h2*9-11H,1-8H2,(H,15,16)(H,17,18);/q;;+2/p-2.
What are the key properties of magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate)?
magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate) has a molecular weight of 556.94 g/mol, XLogP of -0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-[2-(1-adamantylamino)-2-oxoethoxy]acetate) is sourced from PubChem (CID 157491649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).