triazanium;tris(2-carboxyphenolate)

C21H27N3O9 — CID 172802459

IUPACtriazanium;tris(2-carboxyphenolate)
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C7H6O3.3H3N/c3*8-6-4-2-1-3-5(6)7(9)10;;;/h3*1-4,8H,(H,9,10);3*1H3
InChIKeyRAYRIKMEHHXYJD-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.50
Rot. Bonds3

About triazanium;tris(2-carboxyphenolate)

triazanium;tris(2-carboxyphenolate) (PubChem CID 172802459) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is triazanium;tris(2-carboxyphenolate).

Molecular Properties

Compound Nametriazanium;tris(2-carboxyphenolate)
PubChem CID172802459
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Nametriazanium;tris(2-carboxyphenolate)
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C7H6O3.3H3N/c3*8-6-4-2-1-3-5(6)7(9)10;;;/h3*1-4,8H,(H,9,10);3*1H3
InChIKeyRAYRIKMEHHXYJD-UHFFFAOYSA-N
XLogP2.50
TPSA290.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

diazanium;bis(2-carboxyphenolate);oxovanadium
CID 173457908
copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
2-carboxyphenolate;ethane;methane
CID 158005371

Frequently Asked Questions

What is the IUPAC name of triazanium;tris(2-carboxyphenolate)?
The IUPAC name of triazanium;tris(2-carboxyphenolate) (CID 172802459) is triazanium;tris(2-carboxyphenolate).
What is the SMILES notation for triazanium;tris(2-carboxyphenolate)?
The canonical SMILES for triazanium;tris(2-carboxyphenolate) is O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;tris(2-carboxyphenolate)?
The InChIKey is RAYRIKMEHHXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O3.3H3N/c3*8-6-4-2-1-3-5(6)7(9)10;;;/h3*1-4,8H,(H,9,10);3*1H3.
What are the key properties of triazanium;tris(2-carboxyphenolate)?
triazanium;tris(2-carboxyphenolate) has a molecular weight of 465.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;tris(2-carboxyphenolate) is sourced from PubChem (CID 172802459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).