dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)

C46H50Cu2F12N6O14S4+2 — CID 171382217

IUPACdicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH3+].[OH3+].c1ccc(CCN(CCc2ccccn2)Cc2ccccc2-c2ccccc2CN(CCc2ccccn2)CCc2ccccn2)nc1
InChIInChI=1S/C42H44N6.4CHF3O3S.2Cu.2H2O/c1-3-19-41(35(13-1)33-47(29-21-37-15-5-9-25-43-37)30-22-38-16-6-10-26-44-38)42-20-4-2-14-36(42)34-48(31-23-39-17-7-11-27-45-39)32-24-40-18-8-12-28-46-40;4*2-1(3,4)8(5,6)7;;;;/h1-20,25-28H,21-24,29-34H2;4*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-2
InChIKeyFSLVUPRYARIJFI-UHFFFAOYSA-L
MW1394.27 g/mol
LogP5.87
Rot. Bonds17

About dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)

dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate) (PubChem CID 171382217) has the molecular formula C46H50Cu2F12N6O14S4+2 and a molecular weight of 1394.27 g/mol. Its IUPAC name is dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)
PubChem CID171382217
Molecular FormulaC46H50Cu2F12N6O14S4+2
Molecular Weight1394.27 g/mol
Exact Mass1392.07
IUPAC Namedicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH3+].[OH3+].c1ccc(CCN(CCc2ccccn2)Cc2ccccc2-c2ccccc2CN(CCc2ccccn2)CCc2ccccn2)nc1
InChIInChI=1S/C42H44N6.4CHF3O3S.2Cu.2H2O/c1-3-19-41(35(13-1)33-47(29-21-37-15-5-9-25-43-37)30-22-38-16-6-10-26-44-38)42-20-4-2-14-36(42)34-48(31-23-39-17-7-11-27-45-39)32-24-40-18-8-12-28-46-40;4*2-1(3,4)8(5,6)7;;;;/h1-20,25-28H,21-24,29-34H2;4*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-2
InChIKeyFSLVUPRYARIJFI-UHFFFAOYSA-L
XLogP5.87
TPSA352.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.27
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate) (CID 171382217) is dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH3+].[OH3+].c1ccc(CCN(CCc2ccccn2)Cc2ccccc2-c2ccccc2CN(CCc2ccccn2)CCc2ccccn2)nc1.
What is the InChIKey of dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)?
The InChIKey is FSLVUPRYARIJFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H44N6.4CHF3O3S.2Cu.2H2O/c1-3-19-41(35(13-1)33-47(29-21-37-15-5-9-25-43-37)30-22-38-16-6-10-26-44-38)42-20-4-2-14-36(42)34-48(31-23-39-17-7-11-27-45-39)32-24-40-18-8-12-28-46-40;4*2-1(3,4)8(5,6)7;;;;/h1-20,25-28H,21-24,29-34H2;4*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-2.
What are the key properties of dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate)?
dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1394.27 g/mol, XLogP of 5.87, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;dioxidanium;N-[[2-[2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 171382217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).