calcium;bis(3-carboxynaphthalen-2-olate);trihydrate

C22H20CaO9 — CID 54746328

IUPACcalcium;bis(3-carboxynaphthalen-2-olate);trihydrate
SMILESO.O.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Ca+2]
InChIInChI=1S/2C11H8O3.Ca.3H2O/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;;/h2*1-6,12H,(H,13,14);;3*1H2/q;;+2;;;/p-2
InChIKeyZLWPQSVUVNBQMV-UHFFFAOYSA-L
MW468.47 g/mol
LogP0.37
Rot. Bonds2

About calcium;bis(3-carboxynaphthalen-2-olate);trihydrate

calcium;bis(3-carboxynaphthalen-2-olate);trihydrate (PubChem CID 54746328) has the molecular formula C22H20CaO9 and a molecular weight of 468.47 g/mol. Its IUPAC name is calcium;bis(3-carboxynaphthalen-2-olate);trihydrate.

Molecular Properties

Compound Namecalcium;bis(3-carboxynaphthalen-2-olate);trihydrate
PubChem CID54746328
Molecular FormulaC22H20CaO9
Molecular Weight468.47 g/mol
Exact Mass468.07
IUPAC Namecalcium;bis(3-carboxynaphthalen-2-olate);trihydrate
SMILESO.O.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Ca+2]
InChIInChI=1S/2C11H8O3.Ca.3H2O/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;;/h2*1-6,12H,(H,13,14);;3*1H2/q;;+2;;;/p-2
InChIKeyZLWPQSVUVNBQMV-UHFFFAOYSA-L
XLogP0.37
TPSA215.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

zinc;bis(3-carboxynaphthalen-2-olate);dihydrate
CID 54706140
aluminum;3-oxidonaphthalene-2-carboxylate;hydroxide;hydrate
CID 101322218
dicalcium bis(2-carboxyphenolate)
CID 158572383
calcium naphthalene-2,3-dicarboxylate
CID 101297436
3-carboniodidoylnaphthalene-2-carboxylic acid
CID 154947844
3-iodonaphthalene-2-carboxylic acid
CID 11460714
CID 69256301
CID 69256301
3-hydrazinylnaphthalene-2-carboxylic acid
CID 4738853
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
3-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 69376423
3-pyrrolidin-1-ylnaphthalene-2-carboxylic acid
CID 79679992

Frequently Asked Questions

What is the IUPAC name of calcium;bis(3-carboxynaphthalen-2-olate);trihydrate?
The IUPAC name of calcium;bis(3-carboxynaphthalen-2-olate);trihydrate (CID 54746328) is calcium;bis(3-carboxynaphthalen-2-olate);trihydrate.
What is the SMILES notation for calcium;bis(3-carboxynaphthalen-2-olate);trihydrate?
The canonical SMILES for calcium;bis(3-carboxynaphthalen-2-olate);trihydrate is O.O.O.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1cc2ccccc2cc1[O-].[Ca+2].
What is the InChIKey of calcium;bis(3-carboxynaphthalen-2-olate);trihydrate?
The InChIKey is ZLWPQSVUVNBQMV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8O3.Ca.3H2O/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;;;;/h2*1-6,12H,(H,13,14);;3*1H2/q;;+2;;;/p-2.
What are the key properties of calcium;bis(3-carboxynaphthalen-2-olate);trihydrate?
calcium;bis(3-carboxynaphthalen-2-olate);trihydrate has a molecular weight of 468.47 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(3-carboxynaphthalen-2-olate);trihydrate is sourced from PubChem (CID 54746328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).