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

C36H57N3O12 — CID 140907134

IUPACtris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/3C7H6O3.3C5H14NO/c3*8-6-4-2-1-3-5(6)7(9)10;3*1-6(2,3)4-5-7/h3*1-4,8H,(H,9,10);3*7H,4-5H2,1-3H3/q;;;3*+1/p-3
InChIKeyDHUKIJXLOLEFTO-UHFFFAOYSA-K
MW723.86 g/mol
LogP0.43
Rot. Bonds9

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

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium) (PubChem CID 140907134) has the molecular formula C36H57N3O12 and a molecular weight of 723.86 g/mol. Its IUPAC name is tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium).

Molecular Properties

Compound Nametris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
PubChem CID140907134
Molecular FormulaC36H57N3O12
Molecular Weight723.86 g/mol
Exact Mass723.39
IUPAC Nametris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/3C7H6O3.3C5H14NO/c3*8-6-4-2-1-3-5(6)7(9)10;3*1-6(2,3)4-5-7/h3*1-4,8H,(H,9,10);3*7H,4-5H2,1-3H3/q;;;3*+1/p-3
InChIKeyDHUKIJXLOLEFTO-UHFFFAOYSA-K
XLogP0.43
TPSA241.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
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
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
2-carboxyphenolate;ethane;methane
CID 158005371
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
copper bis(2-carboxyphenolate)
CID 54683201

Frequently Asked Questions

What is the IUPAC name of tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)?
The IUPAC name of tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium) (CID 140907134) is tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium).
What is the SMILES notation for tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)?
The canonical SMILES for tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium) is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].
What is the InChIKey of tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)?
The InChIKey is DHUKIJXLOLEFTO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O3.3C5H14NO/c3*8-6-4-2-1-3-5(6)7(9)10;3*1-6(2,3)4-5-7/h3*1-4,8H,(H,9,10);3*7H,4-5H2,1-3H3/q;;;3*+1/p-3.
What are the key properties of tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)?
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium) has a molecular weight of 723.86 g/mol, XLogP of 0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium) is sourced from PubChem (CID 140907134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).