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

C26H37MgNO14 — CID 68944978

IUPACmagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
SMILESC[N+](C)(C)CCO.O.O.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Mg+2]
InChIInChI=1S/3C7H6O3.C5H14NO.Mg.4H2O/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;;4*1H2/q;;;+1;+2;;;;/p-3
InChIKeyVYSQNCVRALQUSO-UHFFFAOYSA-K
MW611.88 g/mol
LogP-2.62
Rot. Bonds5

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

magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate (PubChem CID 68944978) has the molecular formula C26H37MgNO14 and a molecular weight of 611.88 g/mol. Its IUPAC name is magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate.

Molecular Properties

Compound Namemagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
PubChem CID68944978
Molecular FormulaC26H37MgNO14
Molecular Weight611.88 g/mol
Exact Mass611.21
IUPAC Namemagnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
SMILESC[N+](C)(C)CCO.O.O.O.O.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Mg+2]
InChIInChI=1S/3C7H6O3.C5H14NO.Mg.4H2O/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;;4*1H2/q;;;+1;+2;;;;/p-3
InChIKeyVYSQNCVRALQUSO-UHFFFAOYSA-K
XLogP-2.62
TPSA327.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.88
LogP ≤ 5-2.62
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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Related Compounds

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230
2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
CID 70601958
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
CID 54724027
magnesium;2-hydroxyethyl(trimethyl)azanium;2-oxidobenzoate
CID 131698602
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
magnesium tris(2-carboxyphenolate)
CID 54714197
magnesium bis(2-carboxyphenolate)
CID 54684589
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706

Frequently Asked Questions

What is the IUPAC name of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate?
The IUPAC name of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate (CID 68944978) is magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate.
What is the SMILES notation for magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate?
The canonical SMILES for magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate is C[N+](C)(C)CCO.O.O.O.O.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;tetrahydrate?
The InChIKey is VYSQNCVRALQUSO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O3.C5H14NO.Mg.4H2O/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;;4*1H2/q;;;+1;+2;;;;/p-3.
What are the key properties of magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate?
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate has a molecular weight of 611.88 g/mol, XLogP of -2.62, 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;tetrahydrate is sourced from PubChem (CID 68944978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).