copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate

C12H34CuN4O8S+2 — CID 54604510

IUPACcopper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate
SMILESO=S(=O)([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Cu+2]
InChIInChI=1S/2C6H16N2O2.Cu.H2O4S/c2*9-5-3-7-1-2-8-4-6-10;;1-5(2,3)4/h2*7-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;
InChIKeyKRZGSVIWSZJFRF-UHFFFAOYSA-N
MW458.04 g/mol
LogP-5.58
Rot. Bonds14

About copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate

copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate (PubChem CID 54604510) has the molecular formula C12H34CuN4O8S+2 and a molecular weight of 458.04 g/mol. Its IUPAC name is copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate.

Molecular Properties

Compound Namecopper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate
PubChem CID54604510
Molecular FormulaC12H34CuN4O8S+2
Molecular Weight458.04 g/mol
Exact Mass457.14
IUPAC Namecopper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate
SMILESO=S(=O)([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Cu+2]
InChIInChI=1S/2C6H16N2O2.Cu.H2O4S/c2*9-5-3-7-1-2-8-4-6-10;;1-5(2,3)4/h2*7-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;
InChIKeyKRZGSVIWSZJFRF-UHFFFAOYSA-N
XLogP-5.58
TPSA214.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 5-5.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate?
The IUPAC name of copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate (CID 54604510) is copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate.
What is the SMILES notation for copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate?
The canonical SMILES for copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate is O=S(=O)([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Cu+2].
What is the InChIKey of copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate?
The InChIKey is KRZGSVIWSZJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H16N2O2.Cu.H2O4S/c2*9-5-3-7-1-2-8-4-6-10;;1-5(2,3)4/h2*7-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;.
What are the key properties of copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate?
copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate has a molecular weight of 458.04 g/mol, XLogP of -5.58, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);sulfate is sourced from PubChem (CID 54604510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).