dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate

C30H40Cu2N4O8 — CID 139177915

IUPACdicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H16N2O2.2Cu.4H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;;/h2*3-10H,11H2,1-2H3;;;4*1H2/q2*-2;2*+2;;;;/t2*14-,15+;;;;;;
InChIKeyDTQBQHNBZQUVAW-IFDTYVAWSA-N
MW711.76 g/mol
LogP-1.87
Rot. Bonds8

About dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate

dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate (PubChem CID 139177915) has the molecular formula C30H40Cu2N4O8 and a molecular weight of 711.76 g/mol. Its IUPAC name is dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate.

Molecular Properties

Compound Namedicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate
PubChem CID139177915
Molecular FormulaC30H40Cu2N4O8
Molecular Weight711.76 g/mol
Exact Mass710.14
IUPAC Namedicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H16N2O2.2Cu.4H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;;/h2*3-10H,11H2,1-2H3;;;4*1H2/q2*-2;2*+2;;;;/t2*14-,15+;;;;;;
InChIKeyDTQBQHNBZQUVAW-IFDTYVAWSA-N
XLogP-1.87
TPSA269.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.76
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate?
The IUPAC name of dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate (CID 139177915) is dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate.
What is the SMILES notation for dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate?
The canonical SMILES for dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate is C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O.O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate?
The InChIKey is DTQBQHNBZQUVAW-IFDTYVAWSA-N. The full InChI is InChI=1S/2C15H16N2O2.2Cu.4H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;;;;;;/h2*3-10H,11H2,1-2H3;;;4*1H2/q2*-2;2*+2;;;;/t2*14-,15+;;;;;;.
What are the key properties of dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate?
dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate has a molecular weight of 711.76 g/mol, XLogP of -1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((2S,4R)-2,4-dipyridin-2-ylpentane-2,4-diolate);tetrahydrate is sourced from PubChem (CID 139177915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).