copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)

C22H26CuF6N4O6S2 — CID 139135780

IUPACcopper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccn2)nc1
InChIInChI=1S/C20H26N4.2CHF3O3S.Cu/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*2-1(3,4)8(5,6)7;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*(H,5,6,7);/q;;;+2/p-2/t19-,20-;;;/m1.../s1
InChIKeyFGEBVBNDNCXOSL-IFLAXXRLSA-L
MW684.14 g/mol
LogP3.21
Rot. Bonds5

About copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)

copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139135780) has the molecular formula C22H26CuF6N4O6S2 and a molecular weight of 684.14 g/mol. Its IUPAC name is copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139135780
Molecular FormulaC22H26CuF6N4O6S2
Molecular Weight684.14 g/mol
Exact Mass683.05
IUPAC Namecopper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccn2)nc1
InChIInChI=1S/C20H26N4.2CHF3O3S.Cu/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*2-1(3,4)8(5,6)7;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*(H,5,6,7);/q;;;+2/p-2/t19-,20-;;;/m1.../s1
InChIKeyFGEBVBNDNCXOSL-IFLAXXRLSA-L
XLogP3.21
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.14
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen(2-);trifluoromethanesulfonate
CID 53313446
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen-18(2-);trifluoromethanesulfonate
CID 53313449
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen(2-);trifluoromethanesulfonate;hydroxide
CID 53313458
[Fe(OTf)2(Me2Pytacn)]
CID 53313461
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
CID 53313464
CID 53313465
CID 53313465
[Fe(OTf)2(bpbp)]
CID 53314869
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;manganese(2+);bis(trifluoromethanesulfonate)
CID 53350273
1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53350274
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53350277
Cobalt(2+);1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;bis(trifluoromethanesulfonate)
CID 53350278

Frequently Asked Questions

What is the IUPAC name of copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) (CID 139135780) is copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].c1ccc(CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccn2)nc1.
What is the InChIKey of copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is FGEBVBNDNCXOSL-IFLAXXRLSA-L. The full InChI is InChI=1S/C20H26N4.2CHF3O3S.Cu/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*2-1(3,4)8(5,6)7;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*(H,5,6,7);/q;;;+2/p-2/t19-,20-;;;/m1.../s1.
What are the key properties of copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)?
copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 684.14 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).