copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)

C28H30CuF6N6O6S2 — CID 139193258

IUPACcopper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)Cc1ccccn1.CN(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/2C13H15N3.2CHF3O3S.Cu/c2*1-16(10-12-6-2-4-8-14-12)11-13-7-3-5-9-15-13;2*2-1(3,4)8(5,6)7;/h2*2-9H,10-11H2,1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyMIBHGSMXBXUCPN-UHFFFAOYSA-L
MW788.25 g/mol
LogP4.32
Rot. Bonds8

About copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)

copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate) (PubChem CID 139193258) has the molecular formula C28H30CuF6N6O6S2 and a molecular weight of 788.25 g/mol. Its IUPAC name is copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)
PubChem CID139193258
Molecular FormulaC28H30CuF6N6O6S2
Molecular Weight788.25 g/mol
Exact Mass787.09
IUPAC Namecopper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)Cc1ccccn1.CN(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/2C13H15N3.2CHF3O3S.Cu/c2*1-16(10-12-6-2-4-8-14-12)11-13-7-3-5-9-15-13;2*2-1(3,4)8(5,6)7;/h2*2-9H,10-11H2,1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyMIBHGSMXBXUCPN-UHFFFAOYSA-L
XLogP4.32
TPSA172.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);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;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate) (CID 139193258) is copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate) is CN(Cc1ccccn1)Cc1ccccn1.CN(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)?
The InChIKey is MIBHGSMXBXUCPN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15N3.2CHF3O3S.Cu/c2*1-16(10-12-6-2-4-8-14-12)11-13-7-3-5-9-15-13;2*2-1(3,4)8(5,6)7;/h2*2-9H,10-11H2,1H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)?
copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate) has a molecular weight of 788.25 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139193258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).