magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium

C26H29MgNO10 — CID 54682045

IUPACmagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Mg+2]
InChIInChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
InChIKeyFQCQGOZEWWPOKI-UHFFFAOYSA-K
MW539.82 g/mol
LogP0.68
Rot. Bonds5

About magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium

magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium (PubChem CID 54682045) has the molecular formula C26H29MgNO10 and a molecular weight of 539.82 g/mol. Its IUPAC name is magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namemagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium
PubChem CID54682045
Molecular FormulaC26H29MgNO10
Molecular Weight539.82 g/mol
Exact Mass539.16
IUPAC Namemagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Mg+2]
InChIInChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
InChIKeyFQCQGOZEWWPOKI-UHFFFAOYSA-K
XLogP0.68
TPSA201.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.82
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium (CID 54682045) is magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Mg+2].
What is the InChIKey of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FQCQGOZEWWPOKI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3.
What are the key properties of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium?
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium has a molecular weight of 539.82 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 54682045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).