zinc;bis(3-carboxynaphthalen-2-olate);dihydrate

C22H18O8Zn — CID 54706140

IUPACzinc;bis(3-carboxynaphthalen-2-olate);dihydrate
SMILESO.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Zn+2]
InChIInChI=1S/2C11H8O3.2H2O.Zn/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;/h2*1-6,12H,(H,13,14);2*1H2;/q;;;;+2/p-2
InChIKeyTZSOPSLYEHARBT-UHFFFAOYSA-L
MW475.77 g/mol
LogP1.57
Rot. Bonds2

About zinc;bis(3-carboxynaphthalen-2-olate);dihydrate

zinc;bis(3-carboxynaphthalen-2-olate);dihydrate (PubChem CID 54706140) has the molecular formula C22H18O8Zn and a molecular weight of 475.77 g/mol. Its IUPAC name is zinc;bis(3-carboxynaphthalen-2-olate);dihydrate.

Molecular Properties

Compound Namezinc;bis(3-carboxynaphthalen-2-olate);dihydrate
PubChem CID54706140
Molecular FormulaC22H18O8Zn
Molecular Weight475.77 g/mol
Exact Mass474.03
IUPAC Namezinc;bis(3-carboxynaphthalen-2-olate);dihydrate
SMILESO.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Zn+2]
InChIInChI=1S/2C11H8O3.2H2O.Zn/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;/h2*1-6,12H,(H,13,14);2*1H2;/q;;;;+2/p-2
InChIKeyTZSOPSLYEHARBT-UHFFFAOYSA-L
XLogP1.57
TPSA183.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.77
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-carboxynaphthalen-2-olate);dihydrate?
The IUPAC name of zinc;bis(3-carboxynaphthalen-2-olate);dihydrate (CID 54706140) is zinc;bis(3-carboxynaphthalen-2-olate);dihydrate.
What is the SMILES notation for zinc;bis(3-carboxynaphthalen-2-olate);dihydrate?
The canonical SMILES for zinc;bis(3-carboxynaphthalen-2-olate);dihydrate is O.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Zn+2].
What is the InChIKey of zinc;bis(3-carboxynaphthalen-2-olate);dihydrate?
The InChIKey is TZSOPSLYEHARBT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8O3.2H2O.Zn/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;/h2*1-6,12H,(H,13,14);2*1H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(3-carboxynaphthalen-2-olate);dihydrate?
zinc;bis(3-carboxynaphthalen-2-olate);dihydrate has a molecular weight of 475.77 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(3-carboxynaphthalen-2-olate);dihydrate is sourced from PubChem (CID 54706140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).