copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate

C34H46CuN4O14 — CID 139201188

IUPACcopper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate
SMILESC1COCCO1.C1COCCO1.CC(=O)[O-].CC(=O)[O-].O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C4H8O2.2C2H4O2.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-6-4-3-5-1;2*1-2(3)4;;;/h2*1-8,14-15H;2*1-4H2;2*1H3,(H,3,4);;2*1H2/q;;;;;;+2;;/p-2
InChIKeyHPBWDOYGLDUIRA-UHFFFAOYSA-L
MW798.30 g/mol
LogP-2.75
Rot. Bonds4

About copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate

copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate (PubChem CID 139201188) has the molecular formula C34H46CuN4O14 and a molecular weight of 798.30 g/mol. Its IUPAC name is copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate.

Molecular Properties

Compound Namecopper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate
PubChem CID139201188
Molecular FormulaC34H46CuN4O14
Molecular Weight798.30 g/mol
Exact Mass797.23
IUPAC Namecopper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate
SMILESC1COCCO1.C1COCCO1.CC(=O)[O-].CC(=O)[O-].O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C4H8O2.2C2H4O2.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-6-4-3-5-1;2*1-2(3)4;;;/h2*1-8,14-15H;2*1-4H2;2*1H3,(H,3,4);;2*1H2/q;;;;;;+2;;/p-2
InChIKeyHPBWDOYGLDUIRA-UHFFFAOYSA-L
XLogP-2.75
TPSA312.66 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.30
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate?
The IUPAC name of copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate (CID 139201188) is copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate.
What is the SMILES notation for copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate?
The canonical SMILES for copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate is C1COCCO1.C1COCCO1.CC(=O)[O-].CC(=O)[O-].O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate?
The InChIKey is HPBWDOYGLDUIRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C4H8O2.2C2H4O2.Cu.2H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-6-4-3-5-1;2*1-2(3)4;;;/h2*1-8,14-15H;2*1-4H2;2*1H3,(H,3,4);;2*1H2/q;;;;;;+2;;/p-2.
What are the key properties of copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate?
copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate has a molecular weight of 798.30 g/mol, XLogP of -2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,4-dioxane);bis(dipyridin-2-ylmethanediol);diacetate;dihydrate is sourced from PubChem (CID 139201188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).