dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one

C29H42Cu2N4O7 — CID 139075199

IUPACdicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one
SMILESCC(C)=O.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.[Cu+2].[Cu+2]
InChIInChI=1S/2C13H19N2O3.C3H6O.2Cu/c2*1-3-15(4-2)12-6-5-11(13(17)9-12)10-14-18-8-7-16;1-3(2)4;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;1-2H3;;/q2*-1;;2*+2/p-2/b2*14-10+;;;
InChIKeyBXMXGBUVOXWBDT-KFQMUZFKSA-L
MW685.77 g/mol
LogP1.22
Rot. Bonds14

About dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one

dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one (PubChem CID 139075199) has the molecular formula C29H42Cu2N4O7 and a molecular weight of 685.77 g/mol. Its IUPAC name is dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one.

Molecular Properties

Compound Namedicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one
PubChem CID139075199
Molecular FormulaC29H42Cu2N4O7
Molecular Weight685.77 g/mol
Exact Mass684.16
IUPAC Namedicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one
SMILESCC(C)=O.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.[Cu+2].[Cu+2]
InChIInChI=1S/2C13H19N2O3.C3H6O.2Cu/c2*1-3-15(4-2)12-6-5-11(13(17)9-12)10-14-18-8-7-16;1-3(2)4;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;1-2H3;;/q2*-1;;2*+2/p-2/b2*14-10+;;;
InChIKeyBXMXGBUVOXWBDT-KFQMUZFKSA-L
XLogP1.22
TPSA158.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one?
The IUPAC name of dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one (CID 139075199) is dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one.
What is the SMILES notation for dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one?
The canonical SMILES for dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one is CC(C)=O.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.CCN(CC)c1ccc(/C=N/OCC[O-])c([O-])c1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one?
The InChIKey is BXMXGBUVOXWBDT-KFQMUZFKSA-L. The full InChI is InChI=1S/2C13H19N2O3.C3H6O.2Cu/c2*1-3-15(4-2)12-6-5-11(13(17)9-12)10-14-18-8-7-16;1-3(2)4;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;1-2H3;;/q2*-1;;2*+2/p-2/b2*14-10+;;;.
What are the key properties of dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one?
dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one has a molecular weight of 685.77 g/mol, XLogP of 1.22, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one is sourced from PubChem (CID 139075199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).