dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate

C32H46Cu2N4O7 — CID 139172957

IUPACdicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(=O)[O-].CC(=O)[O-].O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H20N2O.2C2H4O2.2Cu.H2O/c2*1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2*1-2(3)4;;;/h2*4-8,11,17H,9-10H2,1-3H3;2*1H3,(H,3,4);;;1H2/q;;;;2*+2;/p-4/b2*14-11-,15-12+;;;;;
InChIKeyLUYHYXTUUVJXBC-GQMDSFEDSA-J
MW725.83 g/mol
LogP-0.50
Rot. Bonds10

About dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate

dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate (PubChem CID 139172957) has the molecular formula C32H46Cu2N4O7 and a molecular weight of 725.83 g/mol. Its IUPAC name is dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate.

Molecular Properties

Compound Namedicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate
PubChem CID139172957
Molecular FormulaC32H46Cu2N4O7
Molecular Weight725.83 g/mol
Exact Mass724.20
IUPAC Namedicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(=O)[O-].CC(=O)[O-].O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H20N2O.2C2H4O2.2Cu.H2O/c2*1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2*1-2(3)4;;;/h2*4-8,11,17H,9-10H2,1-3H3;2*1H3,(H,3,4);;;1H2/q;;;;2*+2;/p-4/b2*14-11-,15-12+;;;;;
InChIKeyLUYHYXTUUVJXBC-GQMDSFEDSA-J
XLogP-0.50
TPSA189.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.83
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate?
The IUPAC name of dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate (CID 139172957) is dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate.
What is the SMILES notation for dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate?
The canonical SMILES for dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate is CC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.CC(=O)[O-].CC(=O)[O-].O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate?
The InChIKey is LUYHYXTUUVJXBC-GQMDSFEDSA-J. The full InChI is InChI=1S/2C14H20N2O.2C2H4O2.2Cu.H2O/c2*1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2*1-2(3)4;;;/h2*4-8,11,17H,9-10H2,1-3H3;2*1H3,(H,3,4);;;1H2/q;;;;2*+2;/p-4/b2*14-11-,15-12+;;;;;.
What are the key properties of dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate?
dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate has a molecular weight of 725.83 g/mol, XLogP of -0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate);diacetate;hydrate is sourced from PubChem (CID 139172957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).