copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)

C12H24CuF6N2O6S2 — CID 173220446

IUPACcopper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCCCCNCCNCCCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C10H24N2.2CHF3O3S.Cu/c1-3-5-7-11-9-10-12-8-6-4-2;2*2-1(3,4)8(5,6)7;/h11-12H,3-10H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyXTBQNWWCFRKZMZ-UHFFFAOYSA-L
MW534.00 g/mol
LogP1.87
Rot. Bonds9

About copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)

copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 173220446) has the molecular formula C12H24CuF6N2O6S2 and a molecular weight of 534.00 g/mol. Its IUPAC name is copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)
PubChem CID173220446
Molecular FormulaC12H24CuF6N2O6S2
Molecular Weight534.00 g/mol
Exact Mass533.03
IUPAC Namecopper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCCCCNCCNCCCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C10H24N2.2CHF3O3S.Cu/c1-3-5-7-11-9-10-12-8-6-4-2;2*2-1(3,4)8(5,6)7;/h11-12H,3-10H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyXTBQNWWCFRKZMZ-UHFFFAOYSA-L
XLogP1.87
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 173220446) is copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) is CCCCNCCNCCCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)?
The InChIKey is XTBQNWWCFRKZMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H24N2.2CHF3O3S.Cu/c1-3-5-7-11-9-10-12-8-6-4-2;2*2-1(3,4)8(5,6)7;/h11-12H,3-10H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate)?
copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 534.00 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N'-dibutylethane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 173220446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).