dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate

C20H46Cu2N6O14 — CID 139142088

IUPACdicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-]CCN(CCO)CCN(CCO)CCO.[O-]CCN(CCO)CCN(CCO)CCO
InChIInChI=1S/2C10H23N2O4.2Cu.2NO3/c2*13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16;;;2*2-1(3)4/h2*13-15H,1-10H2;;;;/q2*-1;2*+2;2*-1
InChIKeyAQIFQEZIGHHXLX-UHFFFAOYSA-N
MW721.71 g/mol
LogP-6.63
Rot. Bonds22

About dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate

dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate (PubChem CID 139142088) has the molecular formula C20H46Cu2N6O14 and a molecular weight of 721.71 g/mol. Its IUPAC name is dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate.

Molecular Properties

Compound Namedicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate
PubChem CID139142088
Molecular FormulaC20H46Cu2N6O14
Molecular Weight721.71 g/mol
Exact Mass720.17
IUPAC Namedicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-]CCN(CCO)CCN(CCO)CCO.[O-]CCN(CCO)CCN(CCO)CCO
InChIInChI=1S/2C10H23N2O4.2Cu.2NO3/c2*13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16;;;2*2-1(3)4/h2*13-15H,1-10H2;;;;/q2*-1;2*+2;2*-1
InChIKeyAQIFQEZIGHHXLX-UHFFFAOYSA-N
XLogP-6.63
TPSA312.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.71
LogP ≤ 5-6.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[2-[bis(2-oxidoethyl)amino]ethyl-(2-oxidoethyl)amino]ethanolate;titanium(4+)
CID 155906116
copper;2-[bis(2-hydroxyethyl)amino]ethanol;sulfate;pentahydrate
CID 174895365
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide
CID 91668036
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
2-[bis(2-hydroxyethyl)amino]ethanol;nickel(2+)
CID 159992570
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755
2-[bis(2-hydroxyethyl)amino]ethanol;cobalt
CID 161104033
2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid
CID 173068563
bis(cobalt(3+));hexakis(2,2-dimethylpropanoate);bis(holmium(3+));bis(2-[2-hydroxyethyl(2-oxidoethyl)amino]ethanolate);methanolate
CID 139170313
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;chloride
CID 23700456

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate?
The IUPAC name of dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate (CID 139142088) is dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate.
What is the SMILES notation for dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate?
The canonical SMILES for dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[O-]CCN(CCO)CCN(CCO)CCO.[O-]CCN(CCO)CCN(CCO)CCO.
What is the InChIKey of dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate?
The InChIKey is AQIFQEZIGHHXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H23N2O4.2Cu.2NO3/c2*13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16;;;2*2-1(3)4/h2*13-15H,1-10H2;;;;/q2*-1;2*+2;2*-1.
What are the key properties of dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate?
dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate has a molecular weight of 721.71 g/mol, XLogP of -6.63, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate is sourced from PubChem (CID 139142088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).