dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)

C32H36Cu2F6N6O10S4 — CID 139140427

IUPACdicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
SMILESC[C@@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H19N3O2S.2CHF3O3S.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*2-1(3,4)8(5,6)7;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*(H,5,6,7);;/q;;;;2*+2/p-4/t2*13-;;;;/m10..../s1
InChIKeyYETUMEPDOGAXQR-DQSIVEHISA-J
MW1034.02 g/mol
LogP3.59
Rot. Bonds14

About dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)

dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate) (PubChem CID 139140427) has the molecular formula C32H36Cu2F6N6O10S4 and a molecular weight of 1034.02 g/mol. Its IUPAC name is dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
PubChem CID139140427
Molecular FormulaC32H36Cu2F6N6O10S4
Molecular Weight1034.02 g/mol
Exact Mass1031.99
IUPAC Namedicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
SMILESC[C@@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H19N3O2S.2CHF3O3S.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*2-1(3,4)8(5,6)7;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*(H,5,6,7);;/q;;;;2*+2/p-4/t2*13-;;;;/m10..../s1
InChIKeyYETUMEPDOGAXQR-DQSIVEHISA-J
XLogP3.59
TPSA252.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.02
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate) (CID 139140427) is dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate) is C[C@@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)?
The InChIKey is YETUMEPDOGAXQR-DQSIVEHISA-J. The full InChI is InChI=1S/2C15H19N3O2S.2CHF3O3S.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*2-1(3,4)8(5,6)7;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*(H,5,6,7);;/q;;;;2*+2/p-4/t2*13-;;;;/m10..../s1.
What are the key properties of dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)?
dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate) has a molecular weight of 1034.02 g/mol, XLogP of 3.59, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139140427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).