dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate

C26H34Cl2Cu2N4O6 — CID 139174487

IUPACdicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C11H15ClN2O.2C2H4O2.2Cu/c2*1-14(2)6-5-13-8-9-7-10(12)3-4-11(9)15;2*1-2(3)4;;/h2*3-4,7-8,15H,5-6H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*13-8+;;;;
InChIKeyBAZAAQCCZAHVAP-VKWURUCPSA-J
MW696.58 g/mol
LogP0.30
Rot. Bonds8

About dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate

dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate (PubChem CID 139174487) has the molecular formula C26H34Cl2Cu2N4O6 and a molecular weight of 696.58 g/mol. Its IUPAC name is dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate.

Molecular Properties

Compound Namedicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
PubChem CID139174487
Molecular FormulaC26H34Cl2Cu2N4O6
Molecular Weight696.58 g/mol
Exact Mass694.04
IUPAC Namedicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C11H15ClN2O.2C2H4O2.2Cu/c2*1-14(2)6-5-13-8-9-7-10(12)3-4-11(9)15;2*1-2(3)4;;/h2*3-4,7-8,15H,5-6H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*13-8+;;;;
InChIKeyBAZAAQCCZAHVAP-VKWURUCPSA-J
XLogP0.30
TPSA157.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.58
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate?
The IUPAC name of dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate (CID 139174487) is dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate.
What is the SMILES notation for dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate?
The canonical SMILES for dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate is CC(=O)[O-].CC(=O)[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].CN(C)CC/N=C/c1cc(Cl)ccc1[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate?
The InChIKey is BAZAAQCCZAHVAP-VKWURUCPSA-J. The full InChI is InChI=1S/2C11H15ClN2O.2C2H4O2.2Cu/c2*1-14(2)6-5-13-8-9-7-10(12)3-4-11(9)15;2*1-2(3)4;;/h2*3-4,7-8,15H,5-6H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*13-8+;;;;.
What are the key properties of dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate?
dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate has a molecular weight of 696.58 g/mol, XLogP of 0.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate is sourced from PubChem (CID 139174487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).